Molecule SMILES: CC1CC(=O)[C-]([NH2+]1)C=O
Rotational constants A, B, C (GHz): 2.97079, 1.15035, 0.85449
Dipole moment mu (Debye): 10.9883
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1326.965
Zero-point vibrational energy (Hartree): 0.147856
Internal energy at 0 K (Hartree): -439.080688
Internal energy at 298.15 K (Hartree): -439.071916
Enthalpy at 298.15 K (Hartree): -439.070972
Free energy at 298.15 K (Hartree): -439.11444
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1747.3490112201
Atomization energy at 298.15 K (kcal/mol): -1757.842216718
Atomization enthalpy at 298.15 K (kcal/mol): -1767.918128731
Atomization free energy at 298.15 K (kcal/mol): -1625.395147106