Molecule SMILES: CC1C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.78413, 2.30059, 1.68886
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 871.3204
Zero-point vibrational energy (Hartree): 0.178438
Internal energy at 0 K (Hartree): -349.000619
Internal energy at 298.15 K (Hartree): -348.993048
Enthalpy at 298.15 K (Hartree): -348.992104
Free energy at 298.15 K (Hartree): -349.031747
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1885.89044824
Atomization energy at 298.15 K (kcal/mol): -1898.9150250441
Atomization enthalpy at 298.15 K (kcal/mol): -1910.177556576
Atomization free energy at 298.15 K (kcal/mol): -1751.9248068481