Molecule SMILES: OC12C3CC1(O)CCC23
Rotational constants A, B, C (GHz): 2.12762, 1.98764, 1.61422
Dipole moment mu (Debye): 1.9779
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 952.5572
Zero-point vibrational energy (Hartree): 0.159831
Internal energy at 0 K (Hartree): -423.003015
Internal energy at 298.15 K (Hartree): -422.995059
Enthalpy at 298.15 K (Hartree): -422.994115
Free energy at 298.15 K (Hartree): -423.034781
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1847.2126760071
Atomization energy at 298.15 K (kcal/mol): -1859.1071091021
Atomization enthalpy at 298.15 K (kcal/mol): -1869.7760171201
Atomization free energy at 298.15 K (kcal/mol): -1717.635205052