Molecule SMILES: OC1CC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.65477, 1.72727, 1.70512
Dipole moment mu (Debye): 1.4878
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 929.4581
Zero-point vibrational energy (Hartree): 0.162232
Internal energy at 0 K (Hartree): -385.897343
Internal energy at 298.15 K (Hartree): -385.890256
Enthalpy at 298.15 K (Hartree): -385.889311
Free energy at 298.15 K (Hartree): -385.928287
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1917.578397722
Atomization energy at 298.15 K (kcal/mol): -1930.018763647
Atomization enthalpy at 298.15 K (kcal/mol): -1940.687044156
Atomization free energy at 298.15 K (kcal/mol): -1787.741138041