Molecule SMILES: CC(O)C(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.85529, 1.39872, 1.04176
Dipole moment mu (Debye): 2.8091
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1276.2336
Zero-point vibrational energy (Hartree): 0.180057
Internal energy at 0 K (Hartree): -461.382786
Internal energy at 298.15 K (Hartree): -461.372173
Enthalpy at 298.15 K (Hartree): -461.371229
Free energy at 298.15 K (Hartree): -461.418846
Heat capacity at 298.15 K (cal/mol K): 38.335
Atomization energy at 0 K (kcal/mol): -1948.5039237691
Atomization energy at 298.15 K (kcal/mol): -1960.50754343
Atomization enthalpy at 298.15 K (kcal/mol): -1972.3624434581
Atomization free energy at 298.15 K (kcal/mol): -1807.993991016