Molecule SMILES: CCCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 4.90201, 0.65418, 0.63234
Dipole moment mu (Debye): 4.2306
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2987
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1839.297
Zero-point vibrational energy (Hartree): 0.194125
Internal energy at 0 K (Hartree): -367.230505
Internal energy at 298.15 K (Hartree): -367.22064
Enthalpy at 298.15 K (Hartree): -367.219696
Free energy at 298.15 K (Hartree): -367.266302
Heat capacity at 298.15 K (cal/mol K): 35.761
Atomization energy at 0 K (kcal/mol): -2114.0269927711
Atomization energy at 298.15 K (kcal/mol): -2127.3897969261
Atomization enthalpy at 298.15 K (kcal/mol): -2139.837692959
Atomization free energy at 298.15 K (kcal/mol): -1967.1265083621