Molecule SMILES: OCCC1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.64771, 0.65857, 0.63781
Dipole moment mu (Debye): 2.7006
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1768.4603
Zero-point vibrational energy (Hartree): 0.181219
Internal energy at 0 K (Hartree): -424.188233
Internal energy at 298.15 K (Hartree): -424.178774
Enthalpy at 298.15 K (Hartree): -424.17783
Free energy at 298.15 K (Hartree): -424.223259
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1963.0960180551
Atomization energy at 298.15 K (kcal/mol): -1975.824410611
Atomization enthalpy at 298.15 K (kcal/mol): -1987.679310639
Atomization free energy at 298.15 K (kcal/mol): -1822.1932646681