Molecule SMILES: CNC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.25487, 1.53395, 1.10039
Dipole moment mu (Debye): 4.1155
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1145.6741
Zero-point vibrational energy (Hartree): 0.148416
Internal energy at 0 K (Hartree): -398.077148
Internal energy at 298.15 K (Hartree): -398.068533
Enthalpy at 298.15 K (Hartree): -398.067589
Free energy at 298.15 K (Hartree): -398.110814
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1720.928372284
Atomization energy at 298.15 K (kcal/mol): -1731.520096695
Atomization enthalpy at 298.15 K (kcal/mol): -1741.596008708
Atomization free energy at 298.15 K (kcal/mol): -1598.816375902