Molecule SMILES: Cc1[nH]cc(n1)NC=N
Rotational constants A, B, C (GHz): 5.4627, 0.94966, 0.81312
Dipole moment mu (Debye): 1.1777
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1383.0252
Zero-point vibrational energy (Hartree): 0.137938
Internal energy at 0 K (Hartree): -414.243262
Internal energy at 298.15 K (Hartree): -414.234533
Enthalpy at 298.15 K (Hartree): -414.233589
Free energy at 298.15 K (Hartree): -414.277371
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1676.562230966
Atomization energy at 298.15 K (kcal/mol): -1686.193239098
Atomization enthalpy at 298.15 K (kcal/mol): -1695.676155106
Atomization free energy at 298.15 K (kcal/mol): -1561.105595038