Molecule SMILES: CCCC1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.78259, 0.73645, 0.69953
Dipole moment mu (Debye): 5.3278
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1700.5477
Zero-point vibrational energy (Hartree): 0.18153
Internal energy at 0 K (Hartree): -383.271116
Internal energy at 298.15 K (Hartree): -383.260682
Enthalpy at 298.15 K (Hartree): -383.259738
Free energy at 298.15 K (Hartree): -383.307066
Heat capacity at 298.15 K (cal/mol K): 37.643
Atomization energy at 0 K (kcal/mol): -1990.9065894261
Atomization energy at 298.15 K (kcal/mol): -2003.0231607071
Atomization enthalpy at 298.15 K (kcal/mol): -2014.878060735
Atomization free energy at 298.15 K (kcal/mol): -1850.4794878611