Molecule SMILES: CNC1C2NCC12C#N
Rotational constants A, B, C (GHz): 2.59572, 1.24746, 0.972
Dipole moment mu (Debye): 4.4347
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1250.3046
Zero-point vibrational energy (Hartree): 0.14884
Internal energy at 0 K (Hartree): -398.078121
Internal energy at 298.15 K (Hartree): -398.069348
Enthalpy at 298.15 K (Hartree): -398.068403
Free energy at 298.15 K (Hartree): -398.112436
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1721.538938541
Atomization energy at 298.15 K (kcal/mol): -1732.03151653
Atomization enthalpy at 298.15 K (kcal/mol): -1742.106801034
Atomization free energy at 298.15 K (kcal/mol): -1599.8341955