Molecule SMILES: CN=C(c1c[nH]nn1)N
Rotational constants A, B, C (GHz): 4.58311, 1.04596, 0.85686
Dipole moment mu (Debye): 1.4974
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1297.5144
Zero-point vibrational energy (Hartree): 0.126024
Internal energy at 0 K (Hartree): -430.256369
Internal energy at 298.15 K (Hartree): -430.247992
Enthalpy at 298.15 K (Hartree): -430.247048
Free energy at 298.15 K (Hartree): -430.289583
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1536.182820085
Atomization energy at 298.15 K (kcal/mol): -1545.145531132
Atomization enthalpy at 298.15 K (kcal/mol): -1554.035451135
Atomization free energy at 298.15 K (kcal/mol): -1426.541937569