Molecule SMILES: CNCc1nnon1
Rotational constants A, B, C (GHz): 7.62975, 1.11265, 0.98529
Dipole moment mu (Debye): 3.1081
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1130.7857
Zero-point vibrational energy (Hartree): 0.106866
Internal energy at 0 K (Hartree): -411.969305
Internal energy at 298.15 K (Hartree): -411.961824
Enthalpy at 298.15 K (Hartree): -411.96088
Free energy at 298.15 K (Hartree): -412.002031
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1272.166565952
Atomization energy at 298.15 K (kcal/mol): -1279.913792066
Atomization enthalpy at 298.15 K (kcal/mol): -1287.618347568
Atomization free energy at 298.15 K (kcal/mol): -1178.084141582