Molecule SMILES: CC1(CC2CN1C2)C#N
Rotational constants A, B, C (GHz): 2.8187, 1.59831, 1.36059
Dipole moment mu (Debye): 4.5523
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1014.3848
Zero-point vibrational energy (Hartree): 0.161483
Internal energy at 0 K (Hartree): -382.051054
Internal energy at 298.15 K (Hartree): -382.043383
Enthalpy at 298.15 K (Hartree): -382.042439
Free energy at 298.15 K (Hartree): -382.082789
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1853.1583237821
Atomization energy at 298.15 K (kcal/mol): -1865.2315969421
Atomization enthalpy at 298.15 K (kcal/mol): -1875.90050496
Atomization free energy at 298.15 K (kcal/mol): -1723.4572335541