Molecule SMILES: CC12C=CC3C1CC23O
Rotational constants A, B, C (GHz): 2.14676, 2.02547, 1.72218
Dipole moment mu (Debye): 1.2775
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 940.1645
Zero-point vibrational energy (Hartree): 0.15901
Internal energy at 0 K (Hartree): -385.841437
Internal energy at 298.15 K (Hartree): -385.833644
Enthalpy at 298.15 K (Hartree): -385.8327
Free energy at 298.15 K (Hartree): -385.872969
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1882.496879568
Atomization energy at 298.15 K (kcal/mol): -1894.4942241391
Atomization enthalpy at 298.15 K (kcal/mol): -1905.163132157
Atomization free energy at 298.15 K (kcal/mol): -1753.0285951791