Molecule SMILES: CC1CN1CC1CC1O
Rotational constants A, B, C (GHz): 3.32705, 0.86191, 0.77112
Dipole moment mu (Debye): 1.0148
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1560.4046
Zero-point vibrational energy (Hartree): 0.19287
Internal energy at 0 K (Hartree): -404.293852
Internal energy at 298.15 K (Hartree): -404.284016
Enthalpy at 298.15 K (Hartree): -404.283072
Free energy at 298.15 K (Hartree): -404.329321
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -2017.1019526311
Atomization energy at 298.15 K (kcal/mol): -2030.4823270381
Atomization enthalpy at 298.15 K (kcal/mol): -2042.930223071
Atomization free energy at 298.15 K (kcal/mol): -1869.739621598