Molecule SMILES: OC1C2CC3C4C3C2C14
Rotational constants A, B, C (GHz): 2.95555, 1.86993, 1.731
Dipole moment mu (Debye): 1.2278
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 885.8332
Zero-point vibrational energy (Hartree): 0.162652
Internal energy at 0 K (Hartree): -385.850462
Internal energy at 298.15 K (Hartree): -385.843991
Enthalpy at 298.15 K (Hartree): -385.843047
Free energy at 298.15 K (Hartree): -385.880886
Heat capacity at 298.15 K (cal/mol K): 27.955
Atomization energy at 0 K (kcal/mol): -1888.160148293
Atomization energy at 298.15 K (kcal/mol): -1900.9870597621
Atomization enthalpy at 298.15 K (kcal/mol): -1911.65596778
Atomization free energy at 298.15 K (kcal/mol): -1757.996583932