Molecule SMILES: CC12NCC1(C#N)C2N
Rotational constants A, B, C (GHz): 2.08556, 1.60213, 1.29065
Dipole moment mu (Debye): 3.4644
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1080.611
Zero-point vibrational energy (Hartree): 0.147931
Internal energy at 0 K (Hartree): -398.097824
Internal energy at 298.15 K (Hartree): -398.088685
Enthalpy at 298.15 K (Hartree): -398.087741
Free energy at 298.15 K (Hartree): -398.131501
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1733.902748368
Atomization energy at 298.15 K (kcal/mol): -1744.1656580631
Atomization enthalpy at 298.15 K (kcal/mol): -1754.241570076
Atomization free energy at 298.15 K (kcal/mol): -1611.7976545851