Molecule SMILES: CC#CCCCC#N
Rotational constants A, B, C (GHz): 7.87342, 0.61002, 0.57418
Dipole moment mu (Debye): 4.1274
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1861.9672
Zero-point vibrational energy (Hartree): 0.14043
Internal energy at 0 K (Hartree): -326.727184
Internal energy at 298.15 K (Hartree): -326.717487
Enthalpy at 298.15 K (Hartree): -326.716543
Free energy at 298.15 K (Hartree): -326.763714
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1702.7218261581
Atomization energy at 298.15 K (kcal/mol): -1711.7466605961
Atomization enthalpy at 298.15 K (kcal/mol): -1721.230204113
Atomization free energy at 298.15 K (kcal/mol): -1592.1503477951