Molecule SMILES: c1(c(non1)N)N
Rotational constants A, B, C (GHz): 3.87306, 3.53018, 1.85767
Dipole moment mu (Debye): 4.6754
Isotropic polarizability alpha (Bohr^3): 48.83
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 621.5313
Zero-point vibrational energy (Hartree): 0.080176
Internal energy at 0 K (Hartree): -372.711859
Internal energy at 298.15 K (Hartree): -372.705791
Enthalpy at 298.15 K (Hartree): -372.704847
Free energy at 298.15 K (Hartree): -372.741471
Heat capacity at 298.15 K (cal/mol K): 22.548
Atomization energy at 0 K (kcal/mol): -1014.8075548
Atomization energy at 298.15 K (kcal/mol): -1020.77516539
Atomization enthalpy at 298.15 K (kcal/mol): -1026.701360386
Atomization free energy at 298.15 K (kcal/mol): -941.269147581