Molecule SMILES: COC1(C)CC1CC=O
Rotational constants A, B, C (GHz): 3.31785, 0.82082, 0.74923
Dipole moment mu (Debye): 3.8956
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1584.8203
Zero-point vibrational energy (Hartree): 0.178823
Internal energy at 0 K (Hartree): -424.214498
Internal energy at 298.15 K (Hartree): -424.20406
Enthalpy at 298.15 K (Hartree): -424.203115
Free energy at 298.15 K (Hartree): -424.25066
Heat capacity at 298.15 K (cal/mol K): 37.149
Atomization energy at 0 K (kcal/mol): -1979.5775419401
Atomization energy at 298.15 K (kcal/mol): -1991.6916031851
Atomization enthalpy at 298.15 K (kcal/mol): -2003.545875704
Atomization free energy at 298.15 K (kcal/mol): -1839.387638777