Molecule SMILES: CC(CC#N)C1CN1C
Rotational constants A, B, C (GHz): 2.92277, 0.94421, 0.78467
Dipole moment mu (Debye): 3.2182
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1487.4611
Zero-point vibrational energy (Hartree): 0.181239
Internal energy at 0 K (Hartree): -383.258146
Internal energy at 298.15 K (Hartree): -383.248059
Enthalpy at 298.15 K (Hartree): -383.247114
Free energy at 298.15 K (Hartree): -383.293618
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -1982.767797696
Atomization energy at 298.15 K (kcal/mol): -1995.1021146001
Atomization enthalpy at 298.15 K (kcal/mol): -2006.956387119
Atomization free energy at 298.15 K (kcal/mol): -1842.040746829