Molecule SMILES: C#CCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 4.85483, 0.8075, 0.73495
Dipole moment mu (Debye): 4.26
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1483.3819
Zero-point vibrational energy (Hartree): 0.122721
Internal energy at 0 K (Hartree): -400.704256
Internal energy at 298.15 K (Hartree): -400.695407
Enthalpy at 298.15 K (Hartree): -400.694463
Free energy at 298.15 K (Hartree): -400.738908
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1648.1530160091
Atomization energy at 298.15 K (kcal/mol): -1656.8214253351
Atomization enthalpy at 298.15 K (kcal/mol): -1665.711345338
Atomization free energy at 298.15 K (kcal/mol): -1540.3908954391