Molecule SMILES: CN=c1c(ncn[nH]1)N
Rotational constants A, B, C (GHz): 2.66063, 1.63692, 1.01992
Dipole moment mu (Debye): 1.6764
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1117.7843
Zero-point vibrational energy (Hartree): 0.126646
Internal energy at 0 K (Hartree): -430.269187
Internal energy at 298.15 K (Hartree): -430.260923
Enthalpy at 298.15 K (Hartree): -430.259979
Free energy at 298.15 K (Hartree): -430.301841
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1544.226230447
Atomization energy at 298.15 K (kcal/mol): -1553.259850011
Atomization enthalpy at 298.15 K (kcal/mol): -1562.149770014
Atomization free energy at 298.15 K (kcal/mol): -1434.233942891