Molecule SMILES: OC1C2CCOC1CO2
Rotational constants A, B, C (GHz): 2.16235, 1.91136, 1.7806
Dipole moment mu (Debye): 1.0491
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 921.6613
Zero-point vibrational energy (Hartree): 0.162646
Internal energy at 0 K (Hartree): -460.165902
Internal energy at 298.15 K (Hartree): -460.158804
Enthalpy at 298.15 K (Hartree): -460.157859
Free energy at 298.15 K (Hartree): -460.196982
Heat capacity at 298.15 K (cal/mol K): 29.33
Atomization energy at 0 K (kcal/mol): -1812.7498817271
Atomization energy at 298.15 K (kcal/mol): -1825.182090035
Atomization enthalpy at 298.15 K (kcal/mol): -1835.850370544
Atomization free energy at 298.15 K (kcal/mol): -1682.485915926