Molecule SMILES: N#CCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.20831, 0.78726, 0.67036
Dipole moment mu (Debye): 6.3782
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.3015
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1601.1281
Zero-point vibrational energy (Hartree): 0.136095
Internal energy at 0 K (Hartree): -380.892319
Internal energy at 298.15 K (Hartree): -380.883275
Enthalpy at 298.15 K (Hartree): -380.882331
Free energy at 298.15 K (Hartree): -380.927327
Heat capacity at 298.15 K (cal/mol K): 31.96
Atomization energy at 0 K (kcal/mol): -1753.893302581
Atomization energy at 298.15 K (kcal/mol): -1763.3279003961
Atomization enthalpy at 298.15 K (kcal/mol): -1772.810816404
Atomization free energy at 298.15 K (kcal/mol): -1639.617011082