Molecule SMILES: CC12NC(CC1O)C2=O
Rotational constants A, B, C (GHz): 2.50944, 1.7219, 1.31704
Dipole moment mu (Debye): 1.4627
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1006.5215
Zero-point vibrational energy (Hartree): 0.148354
Internal energy at 0 K (Hartree): -439.079173
Internal energy at 298.15 K (Hartree): -439.071082
Enthalpy at 298.15 K (Hartree): -439.070138
Free energy at 298.15 K (Hartree): -439.111512
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1746.3983350851
Atomization energy at 298.15 K (kcal/mol): -1757.318874212
Atomization enthalpy at 298.15 K (kcal/mol): -1767.394786225
Atomization free energy at 298.15 K (kcal/mol): -1623.557800754