Molecule SMILES: [O-]C(=O)C12C3CC1[NH2+]C23
Rotational constants A, B, C (GHz): 3.30768, 1.35641, 1.26765
Dipole moment mu (Debye): 4.538
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1025.8461
Zero-point vibrational energy (Hartree): 0.125829
Internal energy at 0 K (Hartree): -437.848991
Internal energy at 298.15 K (Hartree): -437.841758
Enthalpy at 298.15 K (Hartree): -437.840814
Free energy at 298.15 K (Hartree): -437.881351
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1602.2996783611
Atomization energy at 298.15 K (kcal/mol): -1611.981514722
Atomization enthalpy at 298.15 K (kcal/mol): -1620.871434725
Atomization free energy at 298.15 K (kcal/mol): -1492.843283491