Molecule SMILES: O1C2C3C=C4C=CC13C24
Rotational constants A, B, C (GHz): 3.17946, 1.73176, 1.17249
Dipole moment mu (Debye): 3.1059
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 986.4354
Zero-point vibrational energy (Hartree): 0.11463
Internal energy at 0 K (Hartree): -383.527404
Internal energy at 298.15 K (Hartree): -383.520881
Enthalpy at 298.15 K (Hartree): -383.519937
Free energy at 298.15 K (Hartree): -383.558298
Heat capacity at 298.15 K (cal/mol K): 26.066
Atomization energy at 0 K (kcal/mol): -1686.123585599
Atomization energy at 298.15 K (kcal/mol): -1695.3636556241
Atomization enthalpy at 298.15 K (kcal/mol): -1703.660579622
Atomization free energy at 298.15 K (kcal/mol): -1582.996874012