Molecule SMILES: OC12CC3(O)CCC1C23
Rotational constants A, B, C (GHz): 2.61767, 1.70872, 1.28744
Dipole moment mu (Debye): 2.4783
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1021.3532
Zero-point vibrational energy (Hartree): 0.159667
Internal energy at 0 K (Hartree): -423.003535
Internal energy at 298.15 K (Hartree): -422.995681
Enthalpy at 298.15 K (Hartree): -422.994737
Free energy at 298.15 K (Hartree): -423.035148
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1847.5389806871
Atomization energy at 298.15 K (kcal/mol): -1859.4974197
Atomization enthalpy at 298.15 K (kcal/mol): -1870.166327718
Atomization free energy at 298.15 K (kcal/mol): -1717.865500855