Molecule SMILES: O=CC12CC3C1CC23
Rotational constants A, B, C (GHz): 4.18643, 1.89823, 1.55787
Dipole moment mu (Debye): 2.9555
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 830.55
Zero-point vibrational energy (Hartree): 0.13081
Internal energy at 0 K (Hartree): -346.535583
Internal energy at 298.15 K (Hartree): -346.529083
Enthalpy at 298.15 K (Hartree): -346.528139
Free energy at 298.15 K (Hartree): -346.566342
Heat capacity at 298.15 K (cal/mol K): 25.129
Atomization energy at 0 K (kcal/mol): -1594.761412744
Atomization energy at 298.15 K (kcal/mol): -1604.903840711
Atomization enthalpy at 298.15 K (kcal/mol): -1613.794388223
Atomization free energy at 298.15 K (kcal/mol): -1487.306144075