Molecule SMILES: C(C(C=O)C=O)O
Rotational constants A, B, C (GHz): 2.70156, 2.49356, 1.37207
Dipole moment mu (Debye): 2.0256
Isotropic polarizability alpha (Bohr^3): 51.39
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 821.5791
Zero-point vibrational energy (Hartree): 0.09834
Internal energy at 0 K (Hartree): -381.594558
Internal energy at 298.15 K (Hartree): -381.586556
Enthalpy at 298.15 K (Hartree): -381.585612
Free energy at 298.15 K (Hartree): -381.627876
Heat capacity at 298.15 K (cal/mol K): 26.134
Atomization energy at 0 K (kcal/mol): -1262.6077213551
Atomization energy at 298.15 K (kcal/mol): -1269.140090045
Atomization enthalpy at 298.15 K (kcal/mol): -1276.252277051
Atomization free energy at 298.15 K (kcal/mol): -1178.7442810501