Molecule SMILES: O=CC12C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.67718, 1.57764, 1.29257
Dipole moment mu (Debye): 2.4167
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 945.217
Zero-point vibrational energy (Hartree): 0.112111
Internal energy at 0 K (Hartree): -420.589567
Internal energy at 298.15 K (Hartree): -420.582603
Enthalpy at 298.15 K (Hartree): -420.581658
Free energy at 298.15 K (Hartree): -420.620801
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1588.4555748031
Atomization energy at 298.15 K (kcal/mol): -1597.4182858501
Atomization enthalpy at 298.15 K (kcal/mol): -1605.714582339
Atomization free energy at 298.15 K (kcal/mol): -1485.286192604