Molecule SMILES: CCCC1CC1CC#N
Rotational constants A, B, C (GHz): 4.31866, 0.6195, 0.58238
Dipole moment mu (Debye): 4.3384
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1953.8646
Zero-point vibrational energy (Hartree): 0.19352
Internal energy at 0 K (Hartree): -367.225207
Internal energy at 298.15 K (Hartree): -367.214964
Enthalpy at 298.15 K (Hartree): -367.21402
Free energy at 298.15 K (Hartree): -367.261569
Heat capacity at 298.15 K (cal/mol K): 36.748
Atomization energy at 0 K (kcal/mol): -2110.7024500891
Atomization energy at 298.15 K (kcal/mol): -2123.8280558421
Atomization enthalpy at 298.15 K (kcal/mol): -2136.275951875
Atomization free energy at 298.15 K (kcal/mol): -1964.1565082651