Molecule SMILES: O=C1C=CC2CC1C=C2
Rotational constants A, B, C (GHz): 2.85746, 1.83279, 1.48619
Dipole moment mu (Debye): 3.4415
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 920.404
Zero-point vibrational energy (Hartree): 0.139316
Internal energy at 0 K (Hartree): -384.724478
Internal energy at 298.15 K (Hartree): -384.717928
Enthalpy at 298.15 K (Hartree): -384.716984
Free energy at 298.15 K (Hartree): -384.755172
Heat capacity at 298.15 K (cal/mol K): 27.167
Atomization energy at 0 K (kcal/mol): -1809.446674351
Atomization energy at 298.15 K (kcal/mol): -1820.4469071211
Atomization enthalpy at 298.15 K (kcal/mol): -1829.929823129
Atomization free energy at 298.15 K (kcal/mol): -1692.8234991921