Molecule SMILES: CC1(C)NCC1(N)C#N
Rotational constants A, B, C (GHz): 2.16638, 1.48018, 1.35214
Dipole moment mu (Debye): 3.4957
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1102.6805
Zero-point vibrational energy (Hartree): 0.170273
Internal energy at 0 K (Hartree): -399.318601
Internal energy at 298.15 K (Hartree): -399.308887
Enthalpy at 298.15 K (Hartree): -399.307943
Free energy at 298.15 K (Hartree): -399.352391
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -1872.099682947
Atomization energy at 298.15 K (kcal/mol): -1883.7788804551
Atomization enthalpy at 298.15 K (kcal/mol): -1895.040784478
Atomization free energy at 298.15 K (kcal/mol): -1736.6945359091