Molecule SMILES: CC(C)CC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.31394, 1.12053, 0.96441
Dipole moment mu (Debye): 4.7263
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1362.1396
Zero-point vibrational energy (Hartree): 0.181662
Internal energy at 0 K (Hartree): -383.266297
Internal energy at 298.15 K (Hartree): -383.256372
Enthalpy at 298.15 K (Hartree): -383.255427
Free energy at 298.15 K (Hartree): -383.301223
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -1987.8826235551
Atomization energy at 298.15 K (kcal/mol): -2000.3185969171
Atomization enthalpy at 298.15 K (kcal/mol): -2012.172869436
Atomization free energy at 298.15 K (kcal/mol): -1846.8129527741