Molecule SMILES: CC1C2CC1C2(C)O
Rotational constants A, B, C (GHz): 3.87387, 1.71386, 1.40945
Dipole moment mu (Debye): 1.4198
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 961.233
Zero-point vibrational energy (Hartree): 0.176541
Internal energy at 0 K (Hartree): -348.952724
Internal energy at 298.15 K (Hartree): -348.944617
Enthalpy at 298.15 K (Hartree): -348.943673
Free energy at 298.15 K (Hartree): -348.98437
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1855.835904685
Atomization energy at 298.15 K (kcal/mol): -1868.5241366651
Atomization enthalpy at 298.15 K (kcal/mol): -1879.786668197
Atomization free energy at 298.15 K (kcal/mol): -1722.1953129551