Molecule SMILES: CC1C2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.99345, 2.22254, 1.71195
Dipole moment mu (Debye): 1.2624
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 859.1709
Zero-point vibrational energy (Hartree): 0.179095
Internal energy at 0 K (Hartree): -348.995612
Internal energy at 298.15 K (Hartree): -348.988268
Enthalpy at 298.15 K (Hartree): -348.987324
Free energy at 298.15 K (Hartree): -349.026613
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1882.748510677
Atomization energy at 298.15 K (kcal/mol): -1895.9155320241
Atomization enthalpy at 298.15 K (kcal/mol): -1907.178063556
Atomization free energy at 298.15 K (kcal/mol): -1748.7031756421