Molecule SMILES: C1OC11C=C2CC3C2C13
Rotational constants A, B, C (GHz): 4.14868, 1.47123, 1.33974
Dipole moment mu (Debye): 2.4526
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 974.9877
Zero-point vibrational energy (Hartree): 0.136266
Internal energy at 0 K (Hartree): -384.562159
Internal energy at 298.15 K (Hartree): -384.555552
Enthalpy at 298.15 K (Hartree): -384.554608
Free energy at 298.15 K (Hartree): -384.592871
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1707.5900409801
Atomization energy at 298.15 K (kcal/mol): -1718.554505737
Atomization enthalpy at 298.15 K (kcal/mol): -1728.037421745
Atomization free energy at 298.15 K (kcal/mol): -1590.978160983