Molecule SMILES: c1cnnnc1
Rotational constants A, B, C (GHz): 6.37607, 6.29157, 3.16677
Dipole moment mu (Debye): 4.753
Isotropic polarizability alpha (Bohr^3): 45.02
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 391.8571
Zero-point vibrational energy (Hartree): 0.063368
Internal energy at 0 K (Hartree): -280.24835
Internal energy at 298.15 K (Hartree): -280.244113
Enthalpy at 298.15 K (Hartree): -280.243169
Free energy at 298.15 K (Hartree): -280.275768
Heat capacity at 298.15 K (cal/mol K): 14.974
Atomization energy at 0 K (kcal/mol): -913.422180688
Atomization energy at 298.15 K (kcal/mol): -918.762282278
Atomization enthalpy at 298.15 K (kcal/mol): -923.503112773
Atomization free energy at 298.15 K (kcal/mol): -854.883748605