Molecule SMILES: CN(C)C1(CC1)CC#N
Rotational constants A, B, C (GHz): 2.09616, 1.31973, 1.1076
Dipole moment mu (Debye): 4.2649
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1243.6843
Zero-point vibrational energy (Hartree): 0.180955
Internal energy at 0 K (Hartree): -383.254259
Internal energy at 298.15 K (Hartree): -383.244194
Enthalpy at 298.15 K (Hartree): -383.24325
Free energy at 298.15 K (Hartree): -383.289605
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -1980.328670213
Atomization energy at 298.15 K (kcal/mol): -1992.6767923151
Atomization enthalpy at 298.15 K (kcal/mol): -2004.531692343
Atomization free energy at 298.15 K (kcal/mol): -1839.522553212