Molecule SMILES: CC(O)CC(C)OC=O
Rotational constants A, B, C (GHz): 2.10167, 0.97606, 0.7768
Dipole moment mu (Debye): 5.0754
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1559.076
Zero-point vibrational energy (Hartree): 0.178865
Internal energy at 0 K (Hartree): -461.395213
Internal energy at 298.15 K (Hartree): -461.384277
Enthalpy at 298.15 K (Hartree): -461.383333
Free energy at 298.15 K (Hartree): -461.432507
Heat capacity at 298.15 K (cal/mol K): 38.443
Atomization energy at 0 K (kcal/mol): -1956.3019781121
Atomization energy at 298.15 K (kcal/mol): -1968.102912366
Atomization enthalpy at 298.15 K (kcal/mol): -1979.957812394
Atomization free energy at 298.15 K (kcal/mol): -1816.5663914651