Molecule SMILES: OC1CC23CC12C=CC3
Rotational constants A, B, C (GHz): 3.35789, 1.48553, 1.33038
Dipole moment mu (Debye): 1.5329
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1021.1822
Zero-point vibrational energy (Hartree): 0.160672
Internal energy at 0 K (Hartree): -385.854996
Internal energy at 298.15 K (Hartree): -385.84753
Enthalpy at 298.15 K (Hartree): -385.846585
Free energy at 298.15 K (Hartree): -385.88644
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1891.0052740991
Atomization energy at 298.15 K (kcal/mol): -1903.207814113
Atomization enthalpy at 298.15 K (kcal/mol): -1913.876094622
Atomization free energy at 298.15 K (kcal/mol): -1761.4817689181