Molecule SMILES: CCOCC(=O)C=O
Rotational constants A, B, C (GHz): 5.15147, 0.91612, 0.78927
Dipole moment mu (Debye): 1.7421
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1399.5902
Zero-point vibrational energy (Hartree): 0.126331
Internal energy at 0 K (Hartree): -420.880868
Internal energy at 298.15 K (Hartree): -420.871589
Enthalpy at 298.15 K (Hartree): -420.870644
Free energy at 298.15 K (Hartree): -420.916039
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1538.0791522831
Atomization energy at 298.15 K (kcal/mol): -1546.476477721
Atomization enthalpy at 298.15 K (kcal/mol): -1555.3663977241
Atomization free energy at 298.15 K (kcal/mol): -1432.880405978