Molecule SMILES: CC(C)C1(CCN1)C#N
Rotational constants A, B, C (GHz): 1.95397, 1.49183, 1.22811
Dipole moment mu (Debye): 4.7367
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1183.4769
Zero-point vibrational energy (Hartree): 0.182118
Internal energy at 0 K (Hartree): -383.269244
Internal energy at 298.15 K (Hartree): -383.25949
Enthalpy at 298.15 K (Hartree): -383.258546
Free energy at 298.15 K (Hartree): -383.303526
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -1989.7318925781
Atomization energy at 298.15 K (kcal/mol): -2002.2751699791
Atomization enthalpy at 298.15 K (kcal/mol): -2014.130070007
Atomization free energy at 298.15 K (kcal/mol): -1848.2581060011