Molecule SMILES: CC1CCCC(N1)C#N
Rotational constants A, B, C (GHz): 2.30306, 1.36476, 1.091
Dipole moment mu (Debye): 4.4536
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1219.1892
Zero-point vibrational energy (Hartree): 0.184921
Internal energy at 0 K (Hartree): -383.300567
Internal energy at 298.15 K (Hartree): -383.291817
Enthalpy at 298.15 K (Hartree): -383.290873
Free energy at 298.15 K (Hartree): -383.333764
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -2009.3873569851
Atomization energy at 298.15 K (kcal/mol): -2022.5606534221
Atomization enthalpy at 298.15 K (kcal/mol): -2034.41555345
Atomization free energy at 298.15 K (kcal/mol): -1867.2327231431