Molecule SMILES: CC(CCOC=O)C=O
Rotational constants A, B, C (GHz): 3.65392, 0.59815, 0.53643
Dipole moment mu (Debye): 3.496
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1972.4944
Zero-point vibrational energy (Hartree): 0.155599
Internal energy at 0 K (Hartree): -460.193868
Internal energy at 298.15 K (Hartree): -460.183268
Enthalpy at 298.15 K (Hartree): -460.182324
Free energy at 298.15 K (Hartree): -460.232155
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1830.2987984211
Atomization energy at 298.15 K (kcal/mol): -1840.533470211
Atomization enthalpy at 298.15 K (kcal/mol): -1851.202378229
Atomization free energy at 298.15 K (kcal/mol): -1704.557289983