Molecule SMILES: OC1CC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.11597, 1.72929, 1.38928
Dipole moment mu (Debye): 1.3266
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 967.5727
Zero-point vibrational energy (Hartree): 0.161716
Internal energy at 0 K (Hartree): -385.830951
Internal energy at 298.15 K (Hartree): -385.823911
Enthalpy at 298.15 K (Hartree): -385.822967
Free energy at 298.15 K (Hartree): -385.862755
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1875.9168201941
Atomization energy at 298.15 K (kcal/mol): -1888.3866790421
Atomization enthalpy at 298.15 K (kcal/mol): -1899.05558706
Atomization free energy at 298.15 K (kcal/mol): -1746.6192182531