Molecule SMILES: CC1N(C)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.43815, 1.29464, 1.08992
Dipole moment mu (Debye): 4.7158
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1236.1032
Zero-point vibrational energy (Hartree): 0.181273
Internal energy at 0 K (Hartree): -383.266827
Internal energy at 298.15 K (Hartree): -383.256964
Enthalpy at 298.15 K (Hartree): -383.25602
Free energy at 298.15 K (Hartree): -383.301015
Heat capacity at 298.15 K (cal/mol K): 36.713
Atomization energy at 0 K (kcal/mol): -1988.215203325
Atomization energy at 298.15 K (kcal/mol): -2000.690082245
Atomization enthalpy at 298.15 K (kcal/mol): -2012.544982273
Atomization free energy at 298.15 K (kcal/mol): -1846.682430902