Molecule SMILES: CCOC(CO)C=O
Rotational constants A, B, C (GHz): 2.68043, 1.31824, 0.99038
Dipole moment mu (Debye): 3.4583
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1213.063
Zero-point vibrational energy (Hartree): 0.150426
Internal energy at 0 K (Hartree): -422.070834
Internal energy at 298.15 K (Hartree): -422.061176
Enthalpy at 298.15 K (Hartree): -422.060232
Free energy at 298.15 K (Hartree): -422.106306
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1656.9419070631
Atomization energy at 298.15 K (kcal/mol): -1666.8785120781
Atomization enthalpy at 298.15 K (kcal/mol): -1676.9550516
Atomization free energy at 298.15 K (kcal/mol): -1538.5610791951