Molecule SMILES: CCC1(CC(C)N1)C#N
Rotational constants A, B, C (GHz): 2.39918, 1.26357, 0.98655
Dipole moment mu (Debye): 4.9596
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1298.9096
Zero-point vibrational energy (Hartree): 0.181844
Internal energy at 0 K (Hartree): -383.27361
Internal energy at 298.15 K (Hartree): -383.263774
Enthalpy at 298.15 K (Hartree): -383.26283
Free energy at 298.15 K (Hartree): -383.308223
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -1992.4715968721
Atomization energy at 298.15 K (kcal/mol): -2004.9634185351
Atomization enthalpy at 298.15 K (kcal/mol): -2016.818318563
Atomization free energy at 298.15 K (kcal/mol): -1851.2055157741