Molecule SMILES: CC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.97664, 2.10656, 1.612
Dipole moment mu (Debye): 4.2076
Isotropic polarizability alpha (Bohr^3): 52.33
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 762.5851
Zero-point vibrational energy (Hartree): 0.097911
Internal energy at 0 K (Hartree): -381.61055
Internal energy at 298.15 K (Hartree): -381.602683
Enthalpy at 298.15 K (Hartree): -381.601739
Free energy at 298.15 K (Hartree): -381.643512
Heat capacity at 298.15 K (cal/mol K): 26.399
Atomization energy at 0 K (kcal/mol): -1272.642845283
Atomization energy at 298.15 K (kcal/mol): -1279.259927688
Atomization enthalpy at 298.15 K (kcal/mol): -1286.372114694
Atomization free energy at 298.15 K (kcal/mol): -1188.556011774