Molecule SMILES: c1cnc(nc1)N
Rotational constants A, B, C (GHz): 5.96876, 2.88574, 1.94665
Dipole moment mu (Debye): 0.6185
Isotropic polarizability alpha (Bohr^3): 58.83
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 615.2639
Zero-point vibrational energy (Hartree): 0.093849
Internal energy at 0 K (Hartree): -319.624414
Internal energy at 298.15 K (Hartree): -319.618911
Enthalpy at 298.15 K (Hartree): -319.617967
Free energy at 298.15 K (Hartree): -319.653407
Heat capacity at 298.15 K (cal/mol K): 21.04
Atomization energy at 0 K (kcal/mol): -1245.215054402
Atomization energy at 298.15 K (kcal/mol): -1252.427015339
Atomization enthalpy at 298.15 K (kcal/mol): -1258.94620634
Atomization free energy at 298.15 K (kcal/mol): -1165.166868817