Molecule SMILES: COC1CC2CC12CO
Rotational constants A, B, C (GHz): 2.13979, 1.41575, 1.00843
Dipole moment mu (Debye): 1.884
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1265.7477
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -424.181326
Internal energy at 298.15 K (Hartree): -424.171695
Enthalpy at 298.15 K (Hartree): -424.170751
Free energy at 298.15 K (Hartree): -424.21632
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -1958.7618133921
Atomization energy at 298.15 K (kcal/mol): -1971.3822744001
Atomization enthalpy at 298.15 K (kcal/mol): -1983.237174428
Atomization free energy at 298.15 K (kcal/mol): -1817.8389797171