Molecule SMILES: CC1C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.70935, 1.93393, 1.68213
Dipole moment mu (Debye): 1.522
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 887.9962
Zero-point vibrational energy (Hartree): 0.152908
Internal energy at 0 K (Hartree): -384.887143
Internal energy at 298.15 K (Hartree): -384.879057
Enthalpy at 298.15 K (Hartree): -384.878112
Free energy at 298.15 K (Hartree): -384.918978
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1678.350004107
Atomization energy at 298.15 K (kcal/mol): -1689.2736807791
Atomization enthalpy at 298.15 K (kcal/mol): -1699.349592792
Atomization free energy at 298.15 K (kcal/mol): -1557.942949678