Molecule SMILES: C1CN=C(C1=O)NC=N
Rotational constants A, B, C (GHz): 3.13069, 1.23628, 0.89607
Dipole moment mu (Debye): 1.2607
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1245.2185
Zero-point vibrational energy (Hartree): 0.125664
Internal energy at 0 K (Hartree): -434.104158
Internal energy at 298.15 K (Hartree): -434.095921
Enthalpy at 298.15 K (Hartree): -434.094977
Free energy at 298.15 K (Hartree): -434.137746
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1601.544157525
Atomization energy at 298.15 K (kcal/mol): -1610.595347341
Atomization enthalpy at 298.15 K (kcal/mol): -1619.485267344
Atomization free energy at 298.15 K (kcal/mol): -1492.498153541