Molecule SMILES: CC(C)(CN1CC1)C#N
Rotational constants A, B, C (GHz): 3.04307, 0.96178, 0.92774
Dipole moment mu (Debye): 4.0112
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1386.31
Zero-point vibrational energy (Hartree): 0.181219
Internal energy at 0 K (Hartree): -383.259315
Internal energy at 298.15 K (Hartree): -383.249365
Enthalpy at 298.15 K (Hartree): -383.24842
Free energy at 298.15 K (Hartree): -383.294104
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -1983.501355717
Atomization energy at 298.15 K (kcal/mol): -1995.9216413541
Atomization enthalpy at 298.15 K (kcal/mol): -2007.775913873
Atomization free energy at 298.15 K (kcal/mol): -1842.345716203