Molecule SMILES: CC(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.90224, 2.30719, 1.66527
Dipole moment mu (Debye): 2.0069
Isotropic polarizability alpha (Bohr^3): 48.54
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.1149
HOMO-LUMO gap (Hartree): 0.134
Electronic spatial extent r2 (Bohr^2): 724.9332
Zero-point vibrational energy (Hartree): 0.074142
Internal energy at 0 K (Hartree): -380.412093
Internal energy at 298.15 K (Hartree): -380.404359
Enthalpy at 298.15 K (Hartree): -380.403414
Free energy at 298.15 K (Hartree): -380.444969
Heat capacity at 298.15 K (cal/mol K): 24.694
Atomization energy at 0 K (kcal/mol): -1148.4519115841
Atomization energy at 298.15 K (kcal/mol): -1153.375347198
Atomization enthalpy at 298.15 K (kcal/mol): -1159.300914685
Atomization free energy at 298.15 K (kcal/mol): -1077.682074073