Molecule SMILES: CC(CC=O)C(O)C=O
Rotational constants A, B, C (GHz): 4.15422, 0.74935, 0.71716
Dipole moment mu (Debye): 3.0649
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1568.5232
Zero-point vibrational energy (Hartree): 0.154882
Internal energy at 0 K (Hartree): -460.181146
Internal energy at 298.15 K (Hartree): -460.170783
Enthalpy at 298.15 K (Hartree): -460.169839
Free energy at 298.15 K (Hartree): -460.217692
Heat capacity at 298.15 K (cal/mol K): 35.914
Atomization energy at 0 K (kcal/mol): -1822.3156289231
Atomization energy at 298.15 K (kcal/mol): -1832.699020346
Atomization enthalpy at 298.15 K (kcal/mol): -1843.3679283641
Atomization free energy at 298.15 K (kcal/mol): -1695.481627316