Molecule SMILES: CC(OC=N)C(=O)CO
Rotational constants A, B, C (GHz): 2.59749, 0.96736, 0.74136
Dipole moment mu (Debye): 3.8875
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1497.7055
Zero-point vibrational energy (Hartree): 0.143959
Internal energy at 0 K (Hartree): -476.230272
Internal energy at 298.15 K (Hartree): -476.219993
Enthalpy at 298.15 K (Hartree): -476.219049
Free energy at 298.15 K (Hartree): -476.26718
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -1704.5384647131
Atomization energy at 298.15 K (kcal/mol): -1714.0853866391
Atomization enthalpy at 298.15 K (kcal/mol): -1724.161298652
Atomization free energy at 298.15 K (kcal/mol): -1584.308995331