Molecule SMILES: OCCC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.49901, 0.86959, 0.68796
Dipole moment mu (Debye): 2.5068
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1632.7801
Zero-point vibrational energy (Hartree): 0.180829
Internal energy at 0 K (Hartree): -461.325042
Internal energy at 298.15 K (Hartree): -461.314693
Enthalpy at 298.15 K (Hartree): -461.313749
Free energy at 298.15 K (Hartree): -461.361453
Heat capacity at 298.15 K (cal/mol K): 36.774
Atomization energy at 0 K (kcal/mol): -1912.2690440731
Atomization energy at 298.15 K (kcal/mol): -1924.4383261101
Atomization enthalpy at 298.15 K (kcal/mol): -1936.293226138
Atomization free energy at 298.15 K (kcal/mol): -1771.9793669791