Molecule SMILES: c1cnoc1C(=N)N
Rotational constants A, B, C (GHz): 5.14102, 1.6585, 1.25495
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 892.1263
Zero-point vibrational energy (Hartree): 0.097157
Internal energy at 0 K (Hartree): -394.78303
Internal energy at 298.15 K (Hartree): -394.776183
Enthalpy at 298.15 K (Hartree): -394.775239
Free energy at 298.15 K (Hartree): -394.8143
Heat capacity at 298.15 K (cal/mol K): 25.416
Atomization energy at 0 K (kcal/mol): -1304.224118235
Atomization energy at 298.15 K (kcal/mol): -1311.48125982
Atomization enthalpy at 298.15 K (kcal/mol): -1318.592819317
Atomization free energy at 298.15 K (kcal/mol): -1216.221628566