Molecule SMILES: CCC(C#N)C1(C)CC1
Rotational constants A, B, C (GHz): 2.13639, 1.22814, 0.99616
Dipole moment mu (Debye): 3.8798
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1344.1017
Zero-point vibrational energy (Hartree): 0.19295
Internal energy at 0 K (Hartree): -367.22873
Internal energy at 298.15 K (Hartree): -367.218523
Enthalpy at 298.15 K (Hartree): -367.217579
Free energy at 298.15 K (Hartree): -367.263821
Heat capacity at 298.15 K (cal/mol K): 37.756
Atomization energy at 0 K (kcal/mol): -2112.913164296
Atomization energy at 298.15 K (kcal/mol): -2126.0613603731
Atomization enthalpy at 298.15 K (kcal/mol): -2138.509256406
Atomization free energy at 298.15 K (kcal/mol): -1965.5696585331