Molecule SMILES: CC1CC(C#N)C1(C)C
Rotational constants A, B, C (GHz): 2.40439, 1.24538, 1.07696
Dipole moment mu (Debye): 4.2751
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2962
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1261.9845
Zero-point vibrational energy (Hartree): 0.192923
Internal energy at 0 K (Hartree): -367.236856
Internal energy at 298.15 K (Hartree): -367.226914
Enthalpy at 298.15 K (Hartree): -367.22597
Free energy at 298.15 K (Hartree): -367.271086
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -2118.01230243
Atomization energy at 298.15 K (kcal/mol): -2131.3267883921
Atomization enthalpy at 298.15 K (kcal/mol): -2143.774684425
Atomization free energy at 298.15 K (kcal/mol): -1970.1285114181