Molecule SMILES: OC1C(OC1=N)C1CC1
Rotational constants A, B, C (GHz): 3.39174, 1.05984, 0.86377
Dipole moment mu (Debye): 1.8641
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1336.7216
Zero-point vibrational energy (Hartree): 0.146988
Internal energy at 0 K (Hartree): -439.06386
Internal energy at 298.15 K (Hartree): -439.054987
Enthalpy at 298.15 K (Hartree): -439.054043
Free energy at 298.15 K (Hartree): -439.098205
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1736.789289768
Atomization energy at 298.15 K (kcal/mol): -1747.219116857
Atomization enthalpy at 298.15 K (kcal/mol): -1757.29502887
Atomization free energy at 298.15 K (kcal/mol): -1615.207538491