Molecule SMILES: NC1=CC(=CN1)C1CN1
Rotational constants A, B, C (GHz): 4.24436, 0.98724, 0.85265
Dipole moment mu (Debye): 3.5794
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1350.5726
Zero-point vibrational energy (Hartree): 0.1502
Internal energy at 0 K (Hartree): -398.130275
Internal energy at 298.15 K (Hartree): -398.121777
Enthalpy at 298.15 K (Hartree): -398.120833
Free energy at 298.15 K (Hartree): -398.163755
Heat capacity at 298.15 K (cal/mol K): 32.138
Atomization energy at 0 K (kcal/mol): -1754.266042927
Atomization energy at 298.15 K (kcal/mol): -1764.931185891
Atomization enthalpy at 298.15 K (kcal/mol): -1775.007097904
Atomization free energy at 298.15 K (kcal/mol): -1632.037329871