Molecule SMILES: CN1CC1CC(O)C=O
Rotational constants A, B, C (GHz): 3.66287, 0.79548, 0.75014
Dipole moment mu (Debye): 2.6134
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1562.2053
Zero-point vibrational energy (Hartree): 0.168413
Internal energy at 0 K (Hartree): -440.254675
Internal energy at 298.15 K (Hartree): -440.244851
Enthalpy at 298.15 K (Hartree): -440.243907
Free energy at 298.15 K (Hartree): -440.290238
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -1856.1847996891
Atomization energy at 298.15 K (kcal/mol): -1867.794971207
Atomization enthalpy at 298.15 K (kcal/mol): -1879.05687523
Atomization free energy at 298.15 K (kcal/mol): -1721.996392602