Molecule SMILES: OC12C3C1C1C3C=CC21
Rotational constants A, B, C (GHz): 3.07411, 1.96625, 1.65695
Dipole moment mu (Debye): 1.1414
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 858.3658
Zero-point vibrational energy (Hartree): 0.137994
Internal energy at 0 K (Hartree): -384.633015
Internal energy at 298.15 K (Hartree): -384.626737
Enthalpy at 298.15 K (Hartree): -384.625793
Free energy at 298.15 K (Hartree): -384.663126
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1752.0528186841
Atomization energy at 298.15 K (kcal/mol): -1763.2237339021
Atomization enthalpy at 298.15 K (kcal/mol): -1772.70664991
Atomization free energy at 298.15 K (kcal/mol): -1635.063805778