Molecule SMILES: CCC1C(O)C2COC12
Rotational constants A, B, C (GHz): 2.68081, 1.3819, 1.15008
Dipole moment mu (Debye): 2.8239
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1169.3104
Zero-point vibrational energy (Hartree): 0.182406
Internal energy at 0 K (Hartree): -424.18863
Internal energy at 298.15 K (Hartree): -424.179657
Enthalpy at 298.15 K (Hartree): -424.178713
Free energy at 298.15 K (Hartree): -424.222468
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1963.3451391281
Atomization energy at 298.15 K (kcal/mol): -1976.3785010581
Atomization enthalpy at 298.15 K (kcal/mol): -1988.2334010861
Atomization free energy at 298.15 K (kcal/mol): -1821.696905049