Molecule SMILES: CC1(O)C2NC2C1C=O
Rotational constants A, B, C (GHz): 2.18241, 1.59407, 1.2371
Dipole moment mu (Debye): 2.8024
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1074.0251
Zero-point vibrational energy (Hartree): 0.145393
Internal energy at 0 K (Hartree): -439.043138
Internal energy at 298.15 K (Hartree): -439.034229
Enthalpy at 298.15 K (Hartree): -439.033285
Free energy at 298.15 K (Hartree): -439.077128
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1723.78604827
Atomization energy at 298.15 K (kcal/mol): -1734.193285035
Atomization enthalpy at 298.15 K (kcal/mol): -1744.269197048
Atomization free energy at 298.15 K (kcal/mol): -1601.9815312981