Molecule SMILES: OC1C=CC2CC2C1O
Rotational constants A, B, C (GHz): 2.30402, 1.79937, 1.31123
Dipole moment mu (Debye): 2.8565
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1023.5126
Zero-point vibrational energy (Hartree): 0.160886
Internal energy at 0 K (Hartree): -423.019089
Internal energy at 298.15 K (Hartree): -423.010982
Enthalpy at 298.15 K (Hartree): -423.010038
Free energy at 298.15 K (Hartree): -423.051404
Heat capacity at 298.15 K (cal/mol K): 32.307
Atomization energy at 0 K (kcal/mol): -1857.2992556731
Atomization energy at 298.15 K (kcal/mol): -1869.098934909
Atomization enthalpy at 298.15 K (kcal/mol): -1879.767842927
Atomization free energy at 298.15 K (kcal/mol): -1728.066287159