Molecule SMILES: OC12CCC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.07595, 1.52003, 1.32634
Dipole moment mu (Debye): 2.3853
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1016.5301
Zero-point vibrational energy (Hartree): 0.159505
Internal energy at 0 K (Hartree): -423.000757
Internal energy at 298.15 K (Hartree): -422.992888
Enthalpy at 298.15 K (Hartree): -422.991944
Free energy at 298.15 K (Hartree): -423.032346
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1845.7957606851
Atomization energy at 298.15 K (kcal/mol): -1857.744787063
Atomization enthalpy at 298.15 K (kcal/mol): -1868.413695081
Atomization free energy at 298.15 K (kcal/mol): -1716.107220637