Molecule SMILES: CNc1cc(no1)N
Rotational constants A, B, C (GHz): 7.13025, 1.27509, 1.09415
Dipole moment mu (Debye): 3.7942
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1052.0977
Zero-point vibrational energy (Hartree): 0.119952
Internal energy at 0 K (Hartree): -395.972837
Internal energy at 298.15 K (Hartree): -395.964966
Enthalpy at 298.15 K (Hartree): -395.964022
Free energy at 298.15 K (Hartree): -396.004973
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1422.987099084
Atomization energy at 298.15 K (kcal/mol): -1431.378776941
Atomization enthalpy at 298.15 K (kcal/mol): -1439.676328448
Atomization free energy at 298.15 K (kcal/mol): -1322.157070437