Molecule SMILES: CC1CN1C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.08904, 1.50918, 1.15794
Dipole moment mu (Debye): 3.8379
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1189.1176
Zero-point vibrational energy (Hartree): 0.180109
Internal energy at 0 K (Hartree): -383.254662
Internal energy at 298.15 K (Hartree): -383.244453
Enthalpy at 298.15 K (Hartree): -383.243509
Free energy at 298.15 K (Hartree): -383.289594
Heat capacity at 298.15 K (cal/mol K): 37.912
Atomization energy at 0 K (kcal/mol): -1980.58155634
Atomization energy at 298.15 K (kcal/mol): -1992.8393171461
Atomization enthalpy at 298.15 K (kcal/mol): -2004.694217174
Atomization free energy at 298.15 K (kcal/mol): -1839.5156506131