Molecule SMILES: CC1=CC2CC1CC2O
Rotational constants A, B, C (GHz): 3.44462, 1.28315, 1.22141
Dipole moment mu (Debye): 1.6386
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1130.906
Zero-point vibrational energy (Hartree): 0.184633
Internal energy at 0 K (Hartree): -387.106965
Internal energy at 298.15 K (Hartree): -387.098917
Enthalpy at 298.15 K (Hartree): -387.097973
Free energy at 298.15 K (Hartree): -387.139052
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -2048.7754694061
Atomization energy at 298.15 K (kcal/mol): -2062.3899046701
Atomization enthalpy at 298.15 K (kcal/mol): -2074.244804698
Atomization free energy at 298.15 K (kcal/mol): -1906.2844907401