Molecule SMILES: OC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 4.91328, 1.55886, 1.42288
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 893.8161
Zero-point vibrational energy (Hartree): 0.129536
Internal energy at 0 K (Hartree): -383.679817
Internal energy at 298.15 K (Hartree): -383.67269
Enthalpy at 298.15 K (Hartree): -383.671746
Free energy at 298.15 K (Hartree): -383.710845
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1548.5936930871
Atomization energy at 298.15 K (kcal/mol): -1558.342045402
Atomization enthalpy at 298.15 K (kcal/mol): -1567.232592914
Atomization free energy at 298.15 K (kcal/mol): -1441.051200667