Molecule SMILES: CCC(O)C1COC1=O
Rotational constants A, B, C (GHz): 3.05025, 1.07464, 0.94828
Dipole moment mu (Debye): 3.2014
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1308.4136
Zero-point vibrational energy (Hartree): 0.158341
Internal energy at 0 K (Hartree): -460.191849
Internal energy at 298.15 K (Hartree): -460.182523
Enthalpy at 298.15 K (Hartree): -460.181579
Free energy at 298.15 K (Hartree): -460.226462
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1829.0318577501
Atomization energy at 298.15 K (kcal/mol): -1840.065976006
Atomization enthalpy at 298.15 K (kcal/mol): -1850.734884024
Atomization free energy at 298.15 K (kcal/mol): -1700.9848812461