Molecule SMILES: O=C1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.22129, 2.18444, 2.06957
Dipole moment mu (Debye): 2.8367
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 757.9197
Zero-point vibrational energy (Hartree): 0.132778
Internal energy at 0 K (Hartree): -346.617241
Internal energy at 298.15 K (Hartree): -346.611044
Enthalpy at 298.15 K (Hartree): -346.6101
Free energy at 298.15 K (Hartree): -346.647303
Heat capacity at 298.15 K (cal/mol K): 25.001
Atomization energy at 0 K (kcal/mol): -1646.002542666
Atomization energy at 298.15 K (kcal/mol): -1656.33510586
Atomization enthalpy at 298.15 K (kcal/mol): -1665.225653372
Atomization free energy at 298.15 K (kcal/mol): -1538.109900224