Molecule SMILES: CC1(CN(C1)CC#N)C
Rotational constants A, B, C (GHz): 3.89297, 0.83556, 0.81402
Dipole moment mu (Debye): 4.4185
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1506.617
Zero-point vibrational energy (Hartree): 0.181336
Internal energy at 0 K (Hartree): -383.265883
Internal energy at 298.15 K (Hartree): -383.256206
Enthalpy at 298.15 K (Hartree): -383.255261
Free energy at 298.15 K (Hartree): -383.300596
Heat capacity at 298.15 K (cal/mol K): 35.851
Atomization energy at 0 K (kcal/mol): -1987.622834829
Atomization energy at 298.15 K (kcal/mol): -2000.2144304231
Atomization enthalpy at 298.15 K (kcal/mol): -2012.068702942
Atomization free energy at 298.15 K (kcal/mol): -1846.419504631