Molecule SMILES: CC(=O)C(C)(O)C=O
Rotational constants A, B, C (GHz): 2.44281, 1.95265, 1.54437
Dipole moment mu (Debye): 1.4714
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 901.4576
Zero-point vibrational energy (Hartree): 0.125996
Internal energy at 0 K (Hartree): -420.910305
Internal energy at 298.15 K (Hartree): -420.901208
Enthalpy at 298.15 K (Hartree): -420.900264
Free energy at 298.15 K (Hartree): -420.943793
Heat capacity at 298.15 K (cal/mol K): 32.334
Atomization energy at 0 K (kcal/mol): -1556.5511347161
Atomization energy at 298.15 K (kcal/mol): -1565.062666792
Atomization enthalpy at 298.15 K (kcal/mol): -1573.953214304
Atomization free energy at 298.15 K (kcal/mol): -1450.2962907641