Molecule SMILES: CC1(CN1)C(N)CC#N
Rotational constants A, B, C (GHz): 3.33047, 0.96792, 0.84268
Dipole moment mu (Debye): 6.2832
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1397.4425
Zero-point vibrational energy (Hartree): 0.171094
Internal energy at 0 K (Hartree): -399.314445
Internal energy at 298.15 K (Hartree): -399.304687
Enthalpy at 298.15 K (Hartree): -399.303742
Free energy at 298.15 K (Hartree): -399.349437
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -1869.491755543
Atomization energy at 298.15 K (kcal/mol): -1881.143342655
Atomization enthalpy at 298.15 K (kcal/mol): -1892.404619169
Atomization free energy at 298.15 K (kcal/mol): -1734.8408743231