Molecule SMILES: CC(CC#N)C1(C)CC1
Rotational constants A, B, C (GHz): 3.1498, 0.94811, 0.84095
Dipole moment mu (Debye): 4.1272
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1448.0994
Zero-point vibrational energy (Hartree): 0.193101
Internal energy at 0 K (Hartree): -367.225396
Internal energy at 298.15 K (Hartree): -367.215386
Enthalpy at 298.15 K (Hartree): -367.214442
Free energy at 298.15 K (Hartree): -367.260357
Heat capacity at 298.15 K (cal/mol K): 37.599
Atomization energy at 0 K (kcal/mol): -2110.82104929
Atomization energy at 298.15 K (kcal/mol): -2124.0928646401
Atomization enthalpy at 298.15 K (kcal/mol): -2136.540760673
Atomization free energy at 298.15 K (kcal/mol): -1963.395967357