Molecule SMILES: OC1CCCOC1C=O
Rotational constants A, B, C (GHz): 2.74642, 1.38457, 1.09651
Dipole moment mu (Debye): 3.8613
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1140.7051
Zero-point vibrational energy (Hartree): 0.159275
Internal energy at 0 K (Hartree): -460.173849
Internal energy at 298.15 K (Hartree): -460.165348
Enthalpy at 298.15 K (Hartree): -460.164404
Free energy at 298.15 K (Hartree): -460.207026
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1817.7366957501
Atomization energy at 298.15 K (kcal/mol): -1829.288508931
Atomization enthalpy at 298.15 K (kcal/mol): -1839.957416949
Atomization free energy at 298.15 K (kcal/mol): -1688.788616322