Molecule SMILES: O=CC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 2.86553, 1.54287, 1.33777
Dipole moment mu (Debye): 2.7532
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1021.3092
Zero-point vibrational energy (Hartree): 0.159843
Internal energy at 0 K (Hartree): -385.841938
Internal energy at 298.15 K (Hartree): -385.834424
Enthalpy at 298.15 K (Hartree): -385.83348
Free energy at 298.15 K (Hartree): -385.874023
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1882.8112615771
Atomization energy at 298.15 K (kcal/mol): -1894.983681159
Atomization enthalpy at 298.15 K (kcal/mol): -1905.652589177
Atomization free energy at 298.15 K (kcal/mol): -1753.689989665