Molecule SMILES: CC(O)(CO)CC=O
Rotational constants A, B, C (GHz): 4.46361, 1.08337, 1.0764
Dipole moment mu (Debye): 4.3643
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1147.4062
Zero-point vibrational energy (Hartree): 0.149943
Internal energy at 0 K (Hartree): -422.082684
Internal energy at 298.15 K (Hartree): -422.072992
Enthalpy at 298.15 K (Hartree): -422.072048
Free energy at 298.15 K (Hartree): -422.117255
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1664.377888713
Atomization energy at 298.15 K (kcal/mol): -1674.293158422
Atomization enthalpy at 298.15 K (kcal/mol): -1684.369697944
Atomization free energy at 298.15 K (kcal/mol): -1545.4316752361