Molecule SMILES: CC1CN(CC#N)C1C
Rotational constants A, B, C (GHz): 3.14466, 1.05285, 0.86577
Dipole moment mu (Debye): 4.2243
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1381.1159
Zero-point vibrational energy (Hartree): 0.181765
Internal energy at 0 K (Hartree): -383.26696
Internal energy at 298.15 K (Hartree): -383.257263
Enthalpy at 298.15 K (Hartree): -383.256319
Free energy at 298.15 K (Hartree): -383.301712
Heat capacity at 298.15 K (cal/mol K): 35.572
Atomization energy at 0 K (kcal/mol): -1988.298662022
Atomization energy at 298.15 K (kcal/mol): -2000.8777074361
Atomization enthalpy at 298.15 K (kcal/mol): -2012.732607464
Atomization free energy at 298.15 K (kcal/mol): -1847.1198046751