Molecule SMILES: CC(O)C1=C(O)N=CO1
Rotational constants A, B, C (GHz): 2.671, 1.29489, 1.0543
Dipole moment mu (Debye): 1.7379
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1162.7495
Zero-point vibrational energy (Hartree): 0.12378
Internal energy at 0 K (Hartree): -475.0518
Internal energy at 298.15 K (Hartree): -475.043074
Enthalpy at 298.15 K (Hartree): -475.04213
Free energy at 298.15 K (Hartree): -475.085677
Heat capacity at 298.15 K (cal/mol K): 31.733
Atomization energy at 0 K (kcal/mol): -1592.8882983791
Atomization energy at 298.15 K (kcal/mol): -1601.6326362941
Atomization enthalpy at 298.15 K (kcal/mol): -1610.522556297
Atomization free energy at 298.15 K (kcal/mol): -1484.12781099