Molecule SMILES: CCOC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.93073, 0.92229, 0.85336
Dipole moment mu (Debye): 2.1366
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1413.412
Zero-point vibrational energy (Hartree): 0.108328
Internal energy at 0 K (Hartree): -494.935154
Internal energy at 298.15 K (Hartree): -494.925234
Enthalpy at 298.15 K (Hartree): -494.92429
Free energy at 298.15 K (Hartree): -494.972179
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1531.9628220601
Atomization energy at 298.15 K (kcal/mol): -1539.069361485
Atomization enthalpy at 298.15 K (kcal/mol): -1547.366285483
Atomization free energy at 298.15 K (kcal/mol): -1431.915297136