Molecule SMILES: OC1C2CC2OC1=O
Rotational constants A, B, C (GHz): 3.24121, 2.41022, 1.61169
Dipole moment mu (Debye): 3.1042
Isotropic polarizability alpha (Bohr^3): 56.39
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 772.3636
Zero-point vibrational energy (Hartree): 0.107996
Internal energy at 0 K (Hartree): -419.695514
Internal energy at 298.15 K (Hartree): -419.688959
Enthalpy at 298.15 K (Hartree): -419.688015
Free energy at 298.15 K (Hartree): -419.726313
Heat capacity at 298.15 K (cal/mol K): 25.027
Atomization energy at 0 K (kcal/mol): -1422.1104690111
Atomization energy at 298.15 K (kcal/mol): -1430.4400234771
Atomization enthalpy at 298.15 K (kcal/mol): -1438.144578979
Atomization free energy at 298.15 K (kcal/mol): -1327.5392151301