Molecule SMILES: CNC1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.65219, 1.25178, 0.99696
Dipole moment mu (Debye): 4.1307
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1233.7269
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -398.086186
Internal energy at 298.15 K (Hartree): -398.077566
Enthalpy at 298.15 K (Hartree): -398.076621
Free energy at 298.15 K (Hartree): -398.119673
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1726.599798626
Atomization energy at 298.15 K (kcal/mol): -1737.188385492
Atomization enthalpy at 298.15 K (kcal/mol): -1747.263669996
Atomization free energy at 298.15 K (kcal/mol): -1604.375478133