Molecule SMILES: CC12C3C4CC1C2(O)C34
Rotational constants A, B, C (GHz): 2.41648, 1.88382, 1.58743
Dipole moment mu (Debye): 1.1667
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 958.5695
Zero-point vibrational energy (Hartree): 0.159747
Internal energy at 0 K (Hartree): -385.847738
Internal energy at 298.15 K (Hartree): -385.840152
Enthalpy at 298.15 K (Hartree): -385.839208
Free energy at 298.15 K (Hartree): -385.87918
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1886.4508137771
Atomization energy at 298.15 K (kcal/mol): -1898.5780527111
Atomization enthalpy at 298.15 K (kcal/mol): -1909.246960729
Atomization free energy at 298.15 K (kcal/mol): -1756.9260535781