Molecule SMILES: OC1CCOCCC1=O
Rotational constants A, B, C (GHz): 2.43408, 1.49094, 1.01005
Dipole moment mu (Debye): 2.3375
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1170.448
Zero-point vibrational energy (Hartree): 0.159864
Internal energy at 0 K (Hartree): -460.184389
Internal energy at 298.15 K (Hartree): -460.176062
Enthalpy at 298.15 K (Hartree): -460.175118
Free energy at 298.15 K (Hartree): -460.217626
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1824.3506406101
Atomization energy at 298.15 K (kcal/mol): -1836.011640357
Atomization enthalpy at 298.15 K (kcal/mol): -1846.680548375
Atomization free energy at 298.15 K (kcal/mol): -1695.440211722