Molecule SMILES: CC(OC(C)=O)C=O
Rotational constants A, B, C (GHz): 4.41436, 1.1153, 1.02307
Dipole moment mu (Debye): 2.4012
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1165.536
Zero-point vibrational energy (Hartree): 0.1263
Internal energy at 0 K (Hartree): -420.927853
Internal energy at 298.15 K (Hartree): -420.918429
Enthalpy at 298.15 K (Hartree): -420.917485
Free energy at 298.15 K (Hartree): -420.963676
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1567.5626626481
Atomization energy at 298.15 K (kcal/mol): -1575.8689992811
Atomization enthalpy at 298.15 K (kcal/mol): -1584.759546793
Atomization free energy at 298.15 K (kcal/mol): -1462.773052211