Molecule SMILES: CC1C=CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.27741, 1.54018, 1.22585
Dipole moment mu (Debye): 4.4034
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1104.6492
Zero-point vibrational energy (Hartree): 0.159823
Internal energy at 0 K (Hartree): -382.091032
Internal energy at 298.15 K (Hartree): -382.082132
Enthalpy at 298.15 K (Hartree): -382.081188
Free energy at 298.15 K (Hartree): -382.124167
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1878.244878584
Atomization energy at 298.15 K (kcal/mol): -1889.5469431831
Atomization enthalpy at 298.15 K (kcal/mol): -1900.215851201
Atomization free energy at 298.15 K (kcal/mol): -1749.4223009561