Molecule SMILES: CC1OC(C(C)=O)C1=O
Rotational constants A, B, C (GHz): 2.49055, 1.31796, 1.0501
Dipole moment mu (Debye): 3.5723
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1186.8659
Zero-point vibrational energy (Hartree): 0.13179
Internal energy at 0 K (Hartree): -458.981355
Internal energy at 298.15 K (Hartree): -458.971789
Enthalpy at 298.15 K (Hartree): -458.970844
Free energy at 298.15 K (Hartree): -459.016852
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1697.2875982181
Atomization energy at 298.15 K (kcal/mol): -1706.3940088261
Atomization enthalpy at 298.15 K (kcal/mol): -1715.8762973251
Atomization free energy at 298.15 K (kcal/mol): -1583.1663014421