Molecule SMILES: CC(CNC=O)C(N)=O
Rotational constants A, B, C (GHz): 3.57327, 0.81721, 0.77759
Dipole moment mu (Debye): 5.5515
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1503.9343
Zero-point vibrational energy (Hartree): 0.157932
Internal energy at 0 K (Hartree): -456.407806
Internal energy at 298.15 K (Hartree): -456.397178
Enthalpy at 298.15 K (Hartree): -456.396234
Free energy at 298.15 K (Hartree): -456.445534
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -1803.6717090241
Atomization energy at 298.15 K (kcal/mol): -1813.888183053
Atomization enthalpy at 298.15 K (kcal/mol): -1824.557091071
Atomization free energy at 298.15 K (kcal/mol): -1677.219232889