Molecule SMILES: CC1C2C1C1(O)CC21C
Rotational constants A, B, C (GHz): 2.79576, 1.2953, 1.0837
Dipole moment mu (Debye): 1.0651
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1228.5689
Zero-point vibrational energy (Hartree): 0.180498
Internal energy at 0 K (Hartree): -387.022814
Internal energy at 298.15 K (Hartree): -387.013627
Enthalpy at 298.15 K (Hartree): -387.012683
Free energy at 298.15 K (Hartree): -387.055847
Heat capacity at 298.15 K (cal/mol K): 36.178
Atomization energy at 0 K (kcal/mol): -1995.969959547
Atomization energy at 298.15 K (kcal/mol): -2008.8696620601
Atomization enthalpy at 298.15 K (kcal/mol): -2020.724562088
Atomization free energy at 298.15 K (kcal/mol): -1854.0726043951