Molecule SMILES: [O-]C(=O)C1C2C3[NH2+]C2C13
Rotational constants A, B, C (GHz): 5.2905, 1.22667, 1.13578
Dipole moment mu (Debye): 5.3876
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1054.7795
Zero-point vibrational energy (Hartree): 0.126855
Internal energy at 0 K (Hartree): -437.86744
Internal energy at 298.15 K (Hartree): -437.860693
Enthalpy at 298.15 K (Hartree): -437.859749
Free energy at 298.15 K (Hartree): -437.898476
Heat capacity at 298.15 K (cal/mol K): 26.975
Atomization energy at 0 K (kcal/mol): -1613.8765919021
Atomization energy at 298.15 K (kcal/mol): -1623.8633976371
Atomization enthalpy at 298.15 K (kcal/mol): -1632.75331764
Atomization free energy at 298.15 K (kcal/mol): -1503.589375116