Molecule SMILES: CN=C(c1n[nH]nn1)N
Rotational constants A, B, C (GHz): 4.63782, 1.07078, 0.87559
Dipole moment mu (Debye): 4.7037
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1261.8178
Zero-point vibrational energy (Hartree): 0.113998
Internal energy at 0 K (Hartree): -446.291576
Internal energy at 298.15 K (Hartree): -446.283301
Enthalpy at 298.15 K (Hartree): -446.282356
Free energy at 298.15 K (Hartree): -446.324931
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1409.671358104
Atomization energy at 298.15 K (kcal/mol): -1417.808894816
Atomization enthalpy at 298.15 K (kcal/mol): -1426.105191305
Atomization free energy at 298.15 K (kcal/mol): -1306.496328324