Molecule SMILES: CC1C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 3.1037, 1.53571, 1.42081
Dipole moment mu (Debye): 4.9257
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 969.6207
Zero-point vibrational energy (Hartree): 0.142281
Internal energy at 0 K (Hartree): -360.030268
Internal energy at 298.15 K (Hartree): -360.021275
Enthalpy at 298.15 K (Hartree): -360.020331
Free energy at 298.15 K (Hartree): -360.0634
Heat capacity at 298.15 K (cal/mol K): 32.642
Atomization energy at 0 K (kcal/mol): -1595.358801312
Atomization energy at 298.15 K (kcal/mol): -1604.824147068
Atomization enthalpy at 298.15 K (kcal/mol): -1614.307690585
Atomization free energy at 298.15 K (kcal/mol): -1482.038833529