Molecule SMILES: O=CC12C3CC1CCC23
Rotational constants A, B, C (GHz): 2.80262, 1.44507, 1.39803
Dipole moment mu (Debye): 3.2356
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1037.6744
Zero-point vibrational energy (Hartree): 0.16136
Internal energy at 0 K (Hartree): -385.892096
Internal energy at 298.15 K (Hartree): -385.884732
Enthalpy at 298.15 K (Hartree): -385.883788
Free energy at 298.15 K (Hartree): -385.924001
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1914.285857999
Atomization energy at 298.15 K (kcal/mol): -1926.552403931
Atomization enthalpy at 298.15 K (kcal/mol): -1937.221311949
Atomization free energy at 298.15 K (kcal/mol): -1785.051634467