Molecule SMILES: CC(CO)C(CO)=NO
Rotational constants A, B, C (GHz): 2.4241, 1.0257, 0.79876
Dipole moment mu (Debye): 2.5429
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1454.4165
Zero-point vibrational energy (Hartree): 0.168301
Internal energy at 0 K (Hartree): -477.368366
Internal energy at 298.15 K (Hartree): -477.357669
Enthalpy at 298.15 K (Hartree): -477.356725
Free energy at 298.15 K (Hartree): -477.404407
Heat capacity at 298.15 K (cal/mol K): 38.567
Atomization energy at 0 K (kcal/mol): -1790.8510726451
Atomization energy at 298.15 K (kcal/mol): -1801.9128012971
Atomization enthalpy at 298.15 K (kcal/mol): -1813.17470532
Atomization free energy at 298.15 K (kcal/mol): -1656.7065911881