Molecule SMILES: O=C1CC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.67055, 1.71041, 1.47743
Dipole moment mu (Debye): 2.9782
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 974.7319
Zero-point vibrational energy (Hartree): 0.162506
Internal energy at 0 K (Hartree): -385.941115
Internal energy at 298.15 K (Hartree): -385.934122
Enthalpy at 298.15 K (Hartree): -385.933178
Free energy at 298.15 K (Hartree): -385.972306
Heat capacity at 298.15 K (cal/mol K): 28.921
Atomization energy at 0 K (kcal/mol): -1945.0457216701
Atomization energy at 298.15 K (kcal/mol): -1957.545073441
Atomization enthalpy at 298.15 K (kcal/mol): -1968.213981459
Atomization free energy at 298.15 K (kcal/mol): -1815.3634567121