Molecule SMILES: OC12CC3=CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.06968, 2.15221, 1.66055
Dipole moment mu (Debye): 0.3776
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 836.3381
Zero-point vibrational energy (Hartree): 0.136916
Internal energy at 0 K (Hartree): -384.580581
Internal energy at 298.15 K (Hartree): -384.574212
Enthalpy at 298.15 K (Hartree): -384.573268
Free energy at 298.15 K (Hartree): -384.61065
Heat capacity at 298.15 K (cal/mol K): 27.789
Atomization energy at 0 K (kcal/mol): -1719.150011778
Atomization energy at 298.15 K (kcal/mol): -1730.263823677
Atomization enthalpy at 298.15 K (kcal/mol): -1739.746739685
Atomization free energy at 298.15 K (kcal/mol): -1602.134643494