Molecule SMILES: CC1NCC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.91447, 1.16151, 1.02278
Dipole moment mu (Debye): 3.3955
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1186.9803
Zero-point vibrational energy (Hartree): 0.149433
Internal energy at 0 K (Hartree): -398.119454
Internal energy at 298.15 K (Hartree): -398.111265
Enthalpy at 298.15 K (Hartree): -398.110321
Free energy at 298.15 K (Hartree): -398.152014
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1747.475768038
Atomization energy at 298.15 K (kcal/mol): -1758.334811283
Atomization enthalpy at 298.15 K (kcal/mol): -1768.410723296
Atomization free energy at 298.15 K (kcal/mol): -1624.669746702