Molecule SMILES: CC(CC#N)C1(C)CN1
Rotational constants A, B, C (GHz): 3.04735, 0.92449, 0.88267
Dipole moment mu (Debye): 3.15
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1420.3398
Zero-point vibrational energy (Hartree): 0.181615
Internal energy at 0 K (Hartree): -383.269662
Internal energy at 298.15 K (Hartree): -383.259647
Enthalpy at 298.15 K (Hartree): -383.258703
Free energy at 298.15 K (Hartree): -383.304747
Heat capacity at 298.15 K (cal/mol K): 36.836
Atomization energy at 0 K (kcal/mol): -1989.99419134
Atomization energy at 298.15 K (kcal/mol): -2002.373688892
Atomization enthalpy at 298.15 K (kcal/mol): -2014.22858892
Atomization free energy at 298.15 K (kcal/mol): -1849.0242944901