Molecule SMILES: CCC(=O)OCCOC
Rotational constants A, B, C (GHz): 4.35828, 0.62383, 0.57141
Dipole moment mu (Debye): 2.4713
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 2009.309
Zero-point vibrational energy (Hartree): 0.179246
Internal energy at 0 K (Hartree): -461.391999
Internal energy at 298.15 K (Hartree): -461.380916
Enthalpy at 298.15 K (Hartree): -461.379972
Free energy at 298.15 K (Hartree): -461.430665
Heat capacity at 298.15 K (cal/mol K): 37.168
Atomization energy at 0 K (kcal/mol): -1954.2851641861
Atomization energy at 298.15 K (kcal/mol): -1965.993854617
Atomization enthalpy at 298.15 K (kcal/mol): -1977.848754645
Atomization free energy at 298.15 K (kcal/mol): -1815.410519887