Molecule SMILES: CC1CC(CCC#N)C1
Rotational constants A, B, C (GHz): 5.39164, 0.59731, 0.58431
Dipole moment mu (Debye): 4.4104
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2967
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1940.7671
Zero-point vibrational energy (Hartree): 0.194114
Internal energy at 0 K (Hartree): -367.2314
Internal energy at 298.15 K (Hartree): -367.221625
Enthalpy at 298.15 K (Hartree): -367.220681
Free energy at 298.15 K (Hartree): -367.266919
Heat capacity at 298.15 K (cal/mol K): 35.792
Atomization energy at 0 K (kcal/mol): -2114.5886133261
Atomization energy at 298.15 K (kcal/mol): -2128.0078932911
Atomization enthalpy at 298.15 K (kcal/mol): -2140.455789324
Atomization free energy at 298.15 K (kcal/mol): -1967.513681415