Molecule SMILES: [O-]C(=O)C1C2C3[NH2+]C1C23
Rotational constants A, B, C (GHz): 3.70809, 1.43139, 1.25292
Dipole moment mu (Debye): 6.5838
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 990.0015
Zero-point vibrational energy (Hartree): 0.126695
Internal energy at 0 K (Hartree): -437.848402
Internal energy at 298.15 K (Hartree): -437.841785
Enthalpy at 298.15 K (Hartree): -437.840841
Free energy at 298.15 K (Hartree): -437.879686
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1601.9300755601
Atomization energy at 298.15 K (kcal/mol): -1611.9984574651
Atomization enthalpy at 298.15 K (kcal/mol): -1620.888377468
Atomization free energy at 298.15 K (kcal/mol): -1491.7984810061