Molecule SMILES: CN1C(CC1(C)C)C#N
Rotational constants A, B, C (GHz): 2.61716, 1.28799, 1.18895
Dipole moment mu (Debye): 3.4286
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1179.5335
Zero-point vibrational energy (Hartree): 0.181019
Internal energy at 0 K (Hartree): -383.27145
Internal energy at 298.15 K (Hartree): -383.261603
Enthalpy at 298.15 K (Hartree): -383.260659
Free energy at 298.15 K (Hartree): -383.305507
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -1991.116177432
Atomization energy at 298.15 K (kcal/mol): -2003.601096496
Atomization enthalpy at 298.15 K (kcal/mol): -2015.455996524
Atomization free energy at 298.15 K (kcal/mol): -1849.50120133