Molecule SMILES: c1[nH]nc(n1)N=CN
Rotational constants A, B, C (GHz): 8.22699, 1.20843, 1.06304
Dipole moment mu (Debye): 2.8975
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1036.6111
Zero-point vibrational energy (Hartree): 0.098472
Internal energy at 0 K (Hartree): -390.991985
Internal energy at 298.15 K (Hartree): -390.984998
Enthalpy at 298.15 K (Hartree): -390.984054
Free energy at 298.15 K (Hartree): -391.023425
Heat capacity at 298.15 K (cal/mol K): 25.19
Atomization energy at 0 K (kcal/mol): -1274.470151491
Atomization energy at 298.15 K (kcal/mol): -1281.638814307
Atomization enthalpy at 298.15 K (kcal/mol): -1288.750373804
Atomization free energy at 298.15 K (kcal/mol): -1186.214148186