Molecule SMILES: OCCC(O)C1CCC1
Rotational constants A, B, C (GHz): 3.51274, 0.74368, 0.64392
Dipole moment mu (Debye): 0.1954
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1774.1665
Zero-point vibrational energy (Hartree): 0.204656
Internal energy at 0 K (Hartree): -425.408568
Internal energy at 298.15 K (Hartree): -425.398089
Enthalpy at 298.15 K (Hartree): -425.397144
Free energy at 298.15 K (Hartree): -425.444803
Heat capacity at 298.15 K (cal/mol K): 38.04
Atomization energy at 0 K (kcal/mol): -2101.0155936561
Atomization energy at 298.15 K (kcal/mol): -2114.88103252
Atomization enthalpy at 298.15 K (kcal/mol): -2127.921297049
Atomization free energy at 298.15 K (kcal/mol): -1947.500536878