Molecule SMILES: O=CC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.60014, 1.31943, 1.21053
Dipole moment mu (Debye): 2.4422
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1078.4068
Zero-point vibrational energy (Hartree): 0.160974
Internal energy at 0 K (Hartree): -385.895777
Internal energy at 298.15 K (Hartree): -385.888322
Enthalpy at 298.15 K (Hartree): -385.887377
Free energy at 298.15 K (Hartree): -385.927725
Heat capacity at 298.15 K (cal/mol K): 29.593
Atomization energy at 0 K (kcal/mol): -1916.5957186281
Atomization energy at 298.15 K (kcal/mol): -1928.805161241
Atomization enthalpy at 298.15 K (kcal/mol): -1939.47344175
Atomization free energy at 298.15 K (kcal/mol): -1787.3884779831