Molecule SMILES: OCCC1CC(=O)O1
Rotational constants A, B, C (GHz): 6.05418, 0.94795, 0.88751
Dipole moment mu (Debye): 2.8556
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1259.9685
Zero-point vibrational energy (Hartree): 0.129845
Internal energy at 0 K (Hartree): -420.900122
Internal energy at 298.15 K (Hartree): -420.892022
Enthalpy at 298.15 K (Hartree): -420.891078
Free energy at 298.15 K (Hartree): -420.933428
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1550.1612105691
Atomization energy at 298.15 K (kcal/mol): -1559.298369118
Atomization enthalpy at 298.15 K (kcal/mol): -1568.18891663
Atomization free energy at 298.15 K (kcal/mol): -1443.792159979