Molecule SMILES: C#CCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.04074, 0.92394, 0.77167
Dipole moment mu (Debye): 3.5255
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1440.4793
Zero-point vibrational energy (Hartree): 0.121726
Internal energy at 0 K (Hartree): -400.702277
Internal energy at 298.15 K (Hartree): -400.693059
Enthalpy at 298.15 K (Hartree): -400.692114
Free energy at 298.15 K (Hartree): -400.737098
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1646.911175698
Atomization energy at 298.15 K (kcal/mol): -1655.3480342031
Atomization enthalpy at 298.15 K (kcal/mol): -1664.237326697
Atomization free energy at 298.15 K (kcal/mol): -1539.2551041491