Molecule SMILES: N=C1NC(CC#N)=NO1
Rotational constants A, B, C (GHz): 6.39091, 0.90497, 0.79661
Dipole moment mu (Debye): 4.7815
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1314.2645
Zero-point vibrational energy (Hartree): 0.089573
Internal energy at 0 K (Hartree): -448.927263
Internal energy at 298.15 K (Hartree): -448.919334
Enthalpy at 298.15 K (Hartree): -448.91839
Free energy at 298.15 K (Hartree): -448.960695
Heat capacity at 298.15 K (cal/mol K): 28.127
Atomization energy at 0 K (kcal/mol): -1342.27940154
Atomization energy at 298.15 K (kcal/mol): -1348.857578387
Atomization enthalpy at 298.15 K (kcal/mol): -1355.968510375
Atomization free energy at 298.15 K (kcal/mol): -1252.883841891