Molecule SMILES: CNc1ccn(n1)C
Rotational constants A, B, C (GHz): 6.26835, 1.29364, 1.097
Dipole moment mu (Debye): 1.4256
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1093.088
Zero-point vibrational energy (Hartree): 0.143596
Internal energy at 0 K (Hartree): -360.05911
Internal energy at 298.15 K (Hartree): -360.050805
Enthalpy at 298.15 K (Hartree): -360.049861
Free energy at 298.15 K (Hartree): -360.092481
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1613.45741589
Atomization energy at 298.15 K (kcal/mol): -1623.354487838
Atomization enthalpy at 298.15 K (kcal/mol): -1632.838031355
Atomization free energy at 298.15 K (kcal/mol): -1500.287422758