Molecule SMILES: OC1C2CC3C=CC2C13
Rotational constants A, B, C (GHz): 3.65452, 1.60436, 1.49199
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 939.2102
Zero-point vibrational energy (Hartree): 0.162993
Internal energy at 0 K (Hartree): -385.877128
Internal energy at 298.15 K (Hartree): -385.870573
Enthalpy at 298.15 K (Hartree): -385.869629
Free energy at 298.15 K (Hartree): -385.907543
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1904.8933032871
Atomization energy at 298.15 K (kcal/mol): -1917.6675040001
Atomization enthalpy at 298.15 K (kcal/mol): -1928.336412018
Atomization free energy at 298.15 K (kcal/mol): -1774.724091345