Molecule SMILES: CC1=CCCC1(N)C#N
Rotational constants A, B, C (GHz): 1.95864, 1.61325, 1.33668
Dipole moment mu (Debye): 2.8778
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1102.2568
Zero-point vibrational energy (Hartree): 0.159875
Internal energy at 0 K (Hartree): -382.10013
Internal energy at 298.15 K (Hartree): -382.090959
Enthalpy at 298.15 K (Hartree): -382.090015
Free energy at 298.15 K (Hartree): -382.133758
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1883.953955466
Atomization energy at 298.15 K (kcal/mol): -1895.0859651261
Atomization enthalpy at 298.15 K (kcal/mol): -1905.754873144
Atomization free energy at 298.15 K (kcal/mol): -1755.4407397751