Molecule SMILES: CNC1(C)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.84383, 1.19747, 0.99011
Dipole moment mu (Debye): 5.2511
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1261.8956
Zero-point vibrational energy (Hartree): 0.169304
Internal energy at 0 K (Hartree): -399.308883
Internal energy at 298.15 K (Hartree): -399.298489
Enthalpy at 298.15 K (Hartree): -399.297544
Free energy at 298.15 K (Hartree): -399.343907
Heat capacity at 298.15 K (cal/mol K): 38.253
Atomization energy at 0 K (kcal/mol): -1866.001550485
Atomization energy at 298.15 K (kcal/mol): -1877.2540418731
Atomization enthalpy at 298.15 K (kcal/mol): -1888.515318387
Atomization free energy at 298.15 K (kcal/mol): -1731.370749553