Molecule SMILES: CC12OC1CC2NC=O
Rotational constants A, B, C (GHz): 3.05501, 1.11804, 0.98155
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1248.8108
Zero-point vibrational energy (Hartree): 0.146796
Internal energy at 0 K (Hartree): -439.081105
Internal energy at 298.15 K (Hartree): -439.07237
Enthalpy at 298.15 K (Hartree): -439.071426
Free energy at 298.15 K (Hartree): -439.115173
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1747.6106824731
Atomization energy at 298.15 K (kcal/mol): -1758.127105804
Atomization enthalpy at 298.15 K (kcal/mol): -1768.203017817
Atomization free energy at 298.15 K (kcal/mol): -1625.8551112031