Molecule SMILES: CC(=N)NC=O
Rotational constants A, B, C (GHz): 7.49331, 2.71579, 2.01778
Dipole moment mu (Debye): 0.9105
Isotropic polarizability alpha (Bohr^3): 50.18
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 587.7789
Zero-point vibrational energy (Hartree): 0.096761
Internal energy at 0 K (Hartree): -302.588564
Internal energy at 298.15 K (Hartree): -302.582194
Enthalpy at 298.15 K (Hartree): -302.58125
Free energy at 298.15 K (Hartree): -302.618688
Heat capacity at 298.15 K (cal/mol K): 21.828
Atomization energy at 0 K (kcal/mol): -1138.495226281
Atomization energy at 298.15 K (kcal/mol): -1145.162509406
Atomization enthalpy at 298.15 K (kcal/mol): -1151.682327916
Atomization free energy at 298.15 K (kcal/mol): -1061.650474141