Molecule SMILES: NC1=NOC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.82925, 1.00368, 0.91275
Dipole moment mu (Debye): 1.27
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1241.8893
Zero-point vibrational energy (Hartree): 0.114916
Internal energy at 0 K (Hartree): -450.104818
Internal energy at 298.15 K (Hartree): -450.097201
Enthalpy at 298.15 K (Hartree): -450.096257
Free energy at 298.15 K (Hartree): -450.137368
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1453.354142121
Atomization energy at 298.15 K (kcal/mol): -1461.905207264
Atomization enthalpy at 298.15 K (kcal/mol): -1470.202131262
Atomization free energy at 298.15 K (kcal/mol): -1350.034157762