Molecule SMILES: OC1C2C3CC=CC2C13
Rotational constants A, B, C (GHz): 4.02137, 1.40307, 1.19688
Dipole moment mu (Debye): 1.2109
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1054.4631
Zero-point vibrational energy (Hartree): 0.161891
Internal energy at 0 K (Hartree): -385.850806
Internal energy at 298.15 K (Hartree): -385.843828
Enthalpy at 298.15 K (Hartree): -385.842884
Free energy at 298.15 K (Hartree): -385.881707
Heat capacity at 298.15 K (cal/mol K): 29.299
Atomization energy at 0 K (kcal/mol): -1888.376011389
Atomization energy at 298.15 K (kcal/mol): -1900.8847757951
Atomization enthalpy at 298.15 K (kcal/mol): -1911.553683813
Atomization free energy at 298.15 K (kcal/mol): -1758.5117688211