Molecule SMILES: CCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.62393, 1.0804, 0.90247
Dipole moment mu (Debye): 4.2349
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1313.4917
Zero-point vibrational energy (Hartree): 0.165255
Internal energy at 0 K (Hartree): -327.940972
Internal energy at 298.15 K (Hartree): -327.93213
Enthalpy at 298.15 K (Hartree): -327.931185
Free energy at 298.15 K (Hartree): -327.975011
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1836.533100336
Atomization energy at 298.15 K (kcal/mol): -1847.871560457
Atomization enthalpy at 298.15 K (kcal/mol): -1858.540468475
Atomization free energy at 298.15 K (kcal/mol): -1711.0275352821