Molecule SMILES: CC(CC=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.13455, 0.70827, 0.68302
Dipole moment mu (Debye): 2.2038
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1654.5815
Zero-point vibrational energy (Hartree): 0.154995
Internal energy at 0 K (Hartree): -460.187204
Internal energy at 298.15 K (Hartree): -460.176571
Enthalpy at 298.15 K (Hartree): -460.175627
Free energy at 298.15 K (Hartree): -460.225178
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1826.1170784451
Atomization energy at 298.15 K (kcal/mol): -1836.3310424381
Atomization enthalpy at 298.15 K (kcal/mol): -1846.9999504561
Atomization free energy at 298.15 K (kcal/mol): -1700.1791596901