Molecule SMILES: CN=c1cc[nH]nc1N
Rotational constants A, B, C (GHz): 2.68297, 1.55526, 0.99116
Dipole moment mu (Debye): 2.7125
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1159.3074
Zero-point vibrational energy (Hartree): 0.13811
Internal energy at 0 K (Hartree): -414.2054
Internal energy at 298.15 K (Hartree): -414.197013
Enthalpy at 298.15 K (Hartree): -414.196069
Free energy at 298.15 K (Hartree): -414.238049
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1652.803485208
Atomization energy at 298.15 K (kcal/mol): -1662.6491014181
Atomization enthalpy at 298.15 K (kcal/mol): -1672.132017426
Atomization free energy at 298.15 K (kcal/mol): -1536.43068614