Molecule SMILES: O=CC12CC1CC=CC2
Rotational constants A, B, C (GHz): 3.0037, 1.36695, 1.11384
Dipole moment mu (Debye): 2.9686
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1130.7043
Zero-point vibrational energy (Hartree): 0.160407
Internal energy at 0 K (Hartree): -385.912032
Internal energy at 298.15 K (Hartree): -385.90413
Enthalpy at 298.15 K (Hartree): -385.903186
Free energy at 298.15 K (Hartree): -385.94446
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1926.7958774231
Atomization energy at 298.15 K (kcal/mol): -1938.724823513
Atomization enthalpy at 298.15 K (kcal/mol): -1949.393731531
Atomization free energy at 298.15 K (kcal/mol): -1797.889841098