Molecule SMILES: CN1CCCC1(C)C#N
Rotational constants A, B, C (GHz): 1.88513, 1.62225, 1.46746
Dipole moment mu (Debye): 3.4022
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1102.0471
Zero-point vibrational energy (Hartree): 0.182978
Internal energy at 0 K (Hartree): -383.29413
Internal energy at 298.15 K (Hartree): -383.284573
Enthalpy at 298.15 K (Hartree): -383.283629
Free energy at 298.15 K (Hartree): -383.328647
Heat capacity at 298.15 K (cal/mol K): 35.291
Atomization energy at 0 K (kcal/mol): -2005.348081552
Atomization energy at 298.15 K (kcal/mol): -2018.0149782261
Atomization enthalpy at 298.15 K (kcal/mol): -2029.869878254
Atomization free energy at 298.15 K (kcal/mol): -1864.02175959