Molecule SMILES: COC(=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 5.31261, 0.872, 0.84235
Dipole moment mu (Debye): 3.7984
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1380.1505
Zero-point vibrational energy (Hartree): 0.123149
Internal energy at 0 K (Hartree): -475.046639
Internal energy at 298.15 K (Hartree): -475.037742
Enthalpy at 298.15 K (Hartree): -475.036797
Free energy at 298.15 K (Hartree): -475.082086
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1589.6497244301
Atomization energy at 298.15 K (kcal/mol): -1598.286758306
Atomization enthalpy at 298.15 K (kcal/mol): -1607.1760508
Atomization free energy at 298.15 K (kcal/mol): -1481.8744261711