Molecule SMILES: CCOCCC(O)C=O
Rotational constants A, B, C (GHz): 5.81291, 0.52092, 0.49764
Dipole moment mu (Debye): 1.981
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 2205.6321
Zero-point vibrational energy (Hartree): 0.178915
Internal energy at 0 K (Hartree): -461.36539
Internal energy at 298.15 K (Hartree): -461.354523
Enthalpy at 298.15 K (Hartree): -461.353579
Free energy at 298.15 K (Hartree): -461.402786
Heat capacity at 298.15 K (cal/mol K): 37.382
Atomization energy at 0 K (kcal/mol): -1937.5877772051
Atomization energy at 298.15 K (kcal/mol): -1949.43200958
Atomization enthalpy at 298.15 K (kcal/mol): -1961.2869096081
Atomization free energy at 298.15 K (kcal/mol): -1797.9161964761