Molecule SMILES: CC1OC1C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.24804, 1.16389, 1.0183
Dipole moment mu (Debye): 3.4134
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1218.5765
Zero-point vibrational energy (Hartree): 0.146772
Internal energy at 0 K (Hartree): -439.065014
Internal energy at 298.15 K (Hartree): -439.056458
Enthalpy at 298.15 K (Hartree): -439.055514
Free energy at 298.15 K (Hartree): -439.098874
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1737.5134351541
Atomization energy at 298.15 K (kcal/mol): -1748.1421825961
Atomization enthalpy at 298.15 K (kcal/mol): -1758.218094609
Atomization free energy at 298.15 K (kcal/mol): -1615.6273420121