Molecule SMILES: CC1C2NCC12C#N
Rotational constants A, B, C (GHz): 3.42803, 1.74363, 1.41416
Dipole moment mu (Debye): 3.5977
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 911.3206
Zero-point vibrational energy (Hartree): 0.131668
Internal energy at 0 K (Hartree): -342.754545
Internal energy at 298.15 K (Hartree): -342.747094
Enthalpy at 298.15 K (Hartree): -342.746149
Free energy at 298.15 K (Hartree): -342.786119
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1571.286928563
Atomization energy at 298.15 K (kcal/mol): -1580.8319679621
Atomization enthalpy at 298.15 K (kcal/mol): -1589.721887965
Atomization free energy at 298.15 K (kcal/mol): -1463.982889563