Molecule SMILES: CC1C2CC=CCC12O
Rotational constants A, B, C (GHz): 2.11436, 1.62977, 1.39554
Dipole moment mu (Debye): 1.2034
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1085.6104
Zero-point vibrational energy (Hartree): 0.18308
Internal energy at 0 K (Hartree): -387.093516
Internal energy at 298.15 K (Hartree): -387.084794
Enthalpy at 298.15 K (Hartree): -387.08385
Free energy at 298.15 K (Hartree): -387.126258
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -2040.3361008651
Atomization energy at 298.15 K (kcal/mol): -2053.5275950631
Atomization enthalpy at 298.15 K (kcal/mol): -2065.382495091
Atomization free energy at 298.15 K (kcal/mol): -1898.2561405941