Molecule SMILES: O=CC1CC11CC2CC12
Rotational constants A, B, C (GHz): 3.25787, 1.11089, 1.02773
Dipole moment mu (Debye): 3.6988
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1230.0196
Zero-point vibrational energy (Hartree): 0.158787
Internal energy at 0 K (Hartree): -385.856812
Internal energy at 298.15 K (Hartree): -385.848744
Enthalpy at 298.15 K (Hartree): -385.8478
Free energy at 298.15 K (Hartree): -385.889674
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1892.144830443
Atomization energy at 298.15 K (kcal/mol): -1903.969610039
Atomization enthalpy at 298.15 K (kcal/mol): -1914.638518057
Atomization free energy at 298.15 K (kcal/mol): -1763.5111330241