Molecule SMILES: CCN=C(N)NC(=O)C
Rotational constants A, B, C (GHz): 4.17194, 0.7719, 0.69957
Dipole moment mu (Debye): 0.9897
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1678.0097
Zero-point vibrational energy (Hartree): 0.169748
Internal energy at 0 K (Hartree): -436.523699
Internal energy at 298.15 K (Hartree): -436.513074
Enthalpy at 298.15 K (Hartree): -436.512129
Free energy at 298.15 K (Hartree): -436.560606
Heat capacity at 298.15 K (cal/mol K): 37.519
Atomization energy at 0 K (kcal/mol): -1864.124671066
Atomization energy at 298.15 K (kcal/mol): -1875.231580366
Atomization enthalpy at 298.15 K (kcal/mol): -1886.49285688
Atomization free energy at 298.15 K (kcal/mol): -1730.419445909