Molecule SMILES: CCC1C2C(O)CC12O
Rotational constants A, B, C (GHz): 2.13511, 1.48107, 1.03961
Dipole moment mu (Debye): 1.4811
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1228.9949
Zero-point vibrational energy (Hartree): 0.181112
Internal energy at 0 K (Hartree): -424.191611
Internal energy at 298.15 K (Hartree): -424.182014
Enthalpy at 298.15 K (Hartree): -424.181069
Free energy at 298.15 K (Hartree): -424.225635
Heat capacity at 298.15 K (cal/mol K): 36.602
Atomization energy at 0 K (kcal/mol): -1965.2157434571
Atomization energy at 298.15 K (kcal/mol): -1977.857539771
Atomization enthalpy at 298.15 K (kcal/mol): -1989.71181229
Atomization free energy at 298.15 K (kcal/mol): -1823.6842260521