Molecule SMILES: OC1C2C3C=CC2(O)C13
Rotational constants A, B, C (GHz): 2.97264, 1.74644, 1.2725
Dipole moment mu (Debye): 2.1737
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 975.231
Zero-point vibrational energy (Hartree): 0.135899
Internal energy at 0 K (Hartree): -421.75892
Internal energy at 298.15 K (Hartree): -421.751596
Enthalpy at 298.15 K (Hartree): -421.750652
Free energy at 298.15 K (Hartree): -421.790059
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -1694.3834865661
Atomization energy at 298.15 K (kcal/mol): -1704.8973998611
Atomization enthalpy at 298.15 K (kcal/mol): -1714.380315869
Atomization free energy at 298.15 K (kcal/mol): -1577.78352924