Molecule SMILES: CC1(C)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.86366, 1.84311, 1.39181
Dipole moment mu (Debye): 5.1168
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 956.071
Zero-point vibrational energy (Hartree): 0.152229
Internal energy at 0 K (Hartree): -343.986168
Internal energy at 298.15 K (Hartree): -343.976972
Enthalpy at 298.15 K (Hartree): -343.976028
Free energy at 298.15 K (Hartree): -344.019238
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1716.2898257561
Atomization energy at 298.15 K (kcal/mol): -1726.5169674381
Atomization enthalpy at 298.15 K (kcal/mol): -1736.59350696
Atomization free energy at 298.15 K (kcal/mol): -1596.553578448