Molecule SMILES: CN=c1cnc(no1)N
Rotational constants A, B, C (GHz): 4.98724, 1.09535, 0.90401
Dipole moment mu (Debye): 2.112
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1447
Electronic spatial extent r2 (Bohr^2): 1237.4209
Zero-point vibrational energy (Hartree): 0.112373
Internal energy at 0 K (Hartree): -450.100897
Internal energy at 298.15 K (Hartree): -450.092499
Enthalpy at 298.15 K (Hartree): -450.091555
Free energy at 298.15 K (Hartree): -450.134304
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1450.893679332
Atomization energy at 298.15 K (kcal/mol): -1458.954659946
Atomization enthalpy at 298.15 K (kcal/mol): -1467.251583944
Atomization free energy at 298.15 K (kcal/mol): -1348.111470186