Molecule SMILES: CCC(CO)COC=O
Rotational constants A, B, C (GHz): 2.73895, 0.81571, 0.68879
Dipole moment mu (Debye): 4.7245
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1675.6797
Zero-point vibrational energy (Hartree): 0.180208
Internal energy at 0 K (Hartree): -461.383748
Internal energy at 298.15 K (Hartree): -461.373012
Enthalpy at 298.15 K (Hartree): -461.372067
Free energy at 298.15 K (Hartree): -461.421162
Heat capacity at 298.15 K (cal/mol K): 37.222
Atomization energy at 0 K (kcal/mol): -1949.1075874271
Atomization energy at 298.15 K (kcal/mol): -1961.034023481
Atomization enthalpy at 298.15 K (kcal/mol): -1972.8882960001
Atomization free energy at 298.15 K (kcal/mol): -1809.44730186