Molecule SMILES: CC(CO)(OC=O)C=O
Rotational constants A, B, C (GHz): 2.84431, 1.0186, 0.92107
Dipole moment mu (Debye): 2.3408
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1297.7152
Zero-point vibrational energy (Hartree): 0.131762
Internal energy at 0 K (Hartree): -496.120046
Internal energy at 298.15 K (Hartree): -496.110117
Enthalpy at 298.15 K (Hartree): -496.109173
Free energy at 298.15 K (Hartree): -496.155345
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1647.6415961741
Atomization energy at 298.15 K (kcal/mol): -1656.519593506
Atomization enthalpy at 298.15 K (kcal/mol): -1666.002509514
Atomization free energy at 298.15 K (kcal/mol): -1533.1400289441