Molecule SMILES: CC12CC=C3C1C2C3O
Rotational constants A, B, C (GHz): 3.17212, 1.52882, 1.18529
Dipole moment mu (Debye): 1.9727
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1071.4467
Zero-point vibrational energy (Hartree): 0.158764
Internal energy at 0 K (Hartree): -385.792178
Internal energy at 298.15 K (Hartree): -385.78438
Enthalpy at 298.15 K (Hartree): -385.783435
Free energy at 298.15 K (Hartree): -385.823803
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1851.586413737
Atomization energy at 298.15 K (kcal/mol): -1863.5806207631
Atomization enthalpy at 298.15 K (kcal/mol): -1874.248901272
Atomization free energy at 298.15 K (kcal/mol): -1722.1764876851