Molecule SMILES: CCN=C(CO)NC=O
Rotational constants A, B, C (GHz): 1.64273, 1.2609, 0.72644
Dipole moment mu (Debye): 4.7548
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1543.2098
Zero-point vibrational energy (Hartree): 0.157163
Internal energy at 0 K (Hartree): -456.360565
Internal energy at 298.15 K (Hartree): -456.350125
Enthalpy at 298.15 K (Hartree): -456.349181
Free energy at 298.15 K (Hartree): -456.397348
Heat capacity at 298.15 K (cal/mol K): 36.043
Atomization energy at 0 K (kcal/mol): -1774.0275563551
Atomization energy at 298.15 K (kcal/mol): -1784.362002076
Atomization enthalpy at 298.15 K (kcal/mol): -1795.030910094
Atomization free energy at 298.15 K (kcal/mol): -1646.9820842151