Molecule SMILES: CC1OC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.03112, 1.45064, 1.3679
Dipole moment mu (Debye): 1.1501
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1005.3516
Zero-point vibrational energy (Hartree): 0.161344
Internal energy at 0 K (Hartree): -385.865172
Internal energy at 298.15 K (Hartree): -385.858316
Enthalpy at 298.15 K (Hartree): -385.857372
Free energy at 298.15 K (Hartree): -385.895979
Heat capacity at 298.15 K (cal/mol K): 28.882
Atomization energy at 0 K (kcal/mol): -1897.390805683
Atomization energy at 298.15 K (kcal/mol): -1909.976126187
Atomization enthalpy at 298.15 K (kcal/mol): -1920.645034205
Atomization free energy at 298.15 K (kcal/mol): -1767.467577269