Molecule SMILES: OC12C=CC3C4C3C1C24
Rotational constants A, B, C (GHz): 3.1453, 2.01096, 1.49065
Dipole moment mu (Debye): 1.3617
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 884.2277
Zero-point vibrational energy (Hartree): 0.13716
Internal energy at 0 K (Hartree): -384.634106
Internal energy at 298.15 K (Hartree): -384.627598
Enthalpy at 298.15 K (Hartree): -384.626653
Free energy at 298.15 K (Hartree): -384.664309
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1752.737431003
Atomization energy at 298.15 K (kcal/mol): -1763.7640191511
Atomization enthalpy at 298.15 K (kcal/mol): -1773.24630765
Atomization free energy at 298.15 K (kcal/mol): -1635.8061489251