Molecule SMILES: C(=N)(N)n1nnnn1
Rotational constants A, B, C (GHz): 5.37728, 1.80158, 1.35087
Dipole moment mu (Debye): 3.2496
Isotropic polarizability alpha (Bohr^3): 54.16
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 810.2338
Zero-point vibrational energy (Hartree): 0.073172
Internal energy at 0 K (Hartree): -423.029459
Internal energy at 298.15 K (Hartree): -423.022884
Enthalpy at 298.15 K (Hartree): -423.02194
Free energy at 298.15 K (Hartree): -423.060564
Heat capacity at 298.15 K (cal/mol K): 23.398
Atomization energy at 0 K (kcal/mol): -1000.777081069
Atomization energy at 298.15 K (kcal/mol): -1006.425917087
Atomization enthalpy at 298.15 K (kcal/mol): -1012.351484574
Atomization free energy at 298.15 K (kcal/mol): -925.065610183