Molecule SMILES: C#CCCCC#N
Rotational constants A, B, C (GHz): 11.91652, 0.95161, 0.89581
Dipole moment mu (Debye): 3.6757
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1189.673
Zero-point vibrational energy (Hartree): 0.112156
Internal energy at 0 K (Hartree): -287.426977
Internal energy at 298.15 K (Hartree): -287.419156
Enthalpy at 298.15 K (Hartree): -287.418211
Free energy at 298.15 K (Hartree): -287.459368
Heat capacity at 298.15 K (cal/mol K): 26.995
Atomization energy at 0 K (kcal/mol): -1418.5299026571
Atomization energy at 298.15 K (kcal/mol): -1426.065658238
Atomization enthalpy at 298.15 K (kcal/mol): -1433.77021374
Atomization free energy at 298.15 K (kcal/mol): -1327.85924472