Molecule SMILES: CNC1C2CNC12C#N
Rotational constants A, B, C (GHz): 2.99603, 1.205, 1.01125
Dipole moment mu (Debye): 4.4555
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1218.3147
Zero-point vibrational energy (Hartree): 0.148861
Internal energy at 0 K (Hartree): -398.077339
Internal energy at 298.15 K (Hartree): -398.068726
Enthalpy at 298.15 K (Hartree): -398.067782
Free energy at 298.15 K (Hartree): -398.110722
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1721.048226503
Atomization energy at 298.15 K (kcal/mol): -1731.6412059321
Atomization enthalpy at 298.15 K (kcal/mol): -1741.717117945
Atomization free energy at 298.15 K (kcal/mol): -1598.758645074