Molecule SMILES: CN1C2C3NC2C13C#N
Rotational constants A, B, C (GHz): 2.33567, 1.94684, 1.26052
Dipole moment mu (Debye): 5.1109
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 993.2133
Zero-point vibrational energy (Hartree): 0.124633
Internal energy at 0 K (Hartree): -396.813036
Internal energy at 298.15 K (Hartree): -396.805604
Enthalpy at 298.15 K (Hartree): -396.804659
Free energy at 298.15 K (Hartree): -396.844832
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1555.53833519
Atomization energy at 298.15 K (kcal/mol): -1565.0952972601
Atomization enthalpy at 298.15 K (kcal/mol): -1573.984589754
Atomization free energy at 298.15 K (kcal/mol): -1445.62385875