Molecule SMILES: O=CC12CC3CC1C3O2
Rotational constants A, B, C (GHz): 3.71303, 1.42163, 1.36252
Dipole moment mu (Debye): 4.1497
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 982.8048
Zero-point vibrational energy (Hartree): 0.13677
Internal energy at 0 K (Hartree): -421.787744
Internal energy at 298.15 K (Hartree): -421.78091
Enthalpy at 298.15 K (Hartree): -421.779966
Free energy at 298.15 K (Hartree): -421.819126
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1712.470805982
Atomization energy at 298.15 K (kcal/mol): -1723.2921986871
Atomization enthalpy at 298.15 K (kcal/mol): -1732.775114695
Atomization free energy at 298.15 K (kcal/mol): -1596.0233333431