Molecule SMILES: CC#CCCC#N
Rotational constants A, B, C (GHz): 19.31727, 0.85167, 0.82824
Dipole moment mu (Debye): 4.3643
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1313.7438
Zero-point vibrational energy (Hartree): 0.111997
Internal energy at 0 K (Hartree): -287.438379
Internal energy at 298.15 K (Hartree): -287.429997
Enthalpy at 298.15 K (Hartree): -287.429052
Free energy at 298.15 K (Hartree): -287.473044
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1425.684760275
Atomization energy at 298.15 K (kcal/mol): -1432.8684833071
Atomization enthalpy at 298.15 K (kcal/mol): -1440.573038809
Atomization free energy at 298.15 K (kcal/mol): -1336.4410578041