Molecule SMILES: CCNc1cnc(o1)C
Rotational constants A, B, C (GHz): 4.27711, 0.87709, 0.74884
Dipole moment mu (Debye): 2.6965
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1552.3395
Zero-point vibrational energy (Hartree): 0.159253
Internal energy at 0 K (Hartree): -419.24675
Internal energy at 298.15 K (Hartree): -419.237306
Enthalpy at 298.15 K (Hartree): -419.236362
Free energy at 298.15 K (Hartree): -419.282208
Heat capacity at 298.15 K (cal/mol K): 33.503
Atomization energy at 0 K (kcal/mol): -1839.283472283
Atomization energy at 298.15 K (kcal/mol): -1850.243544477
Atomization enthalpy at 298.15 K (kcal/mol): -1860.912452495
Atomization free energy at 298.15 K (kcal/mol): -1711.6625743901