Molecule SMILES: OC1C2C3C=CC1(O)C23
Rotational constants A, B, C (GHz): 2.21286, 2.00745, 1.70599
Dipole moment mu (Debye): 1.2525
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 900.5097
Zero-point vibrational energy (Hartree): 0.136248
Internal energy at 0 K (Hartree): -421.789711
Internal energy at 298.15 K (Hartree): -421.782391
Enthalpy at 298.15 K (Hartree): -421.781447
Free energy at 298.15 K (Hartree): -421.820817
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1713.7051161851
Atomization energy at 298.15 K (kcal/mol): -1724.2215395161
Atomization enthalpy at 298.15 K (kcal/mol): -1733.704455524
Atomization free energy at 298.15 K (kcal/mol): -1597.084451062