Molecule SMILES: CC#CCc1ncco1
Rotational constants A, B, C (GHz): 4.43779, 0.81055, 0.74834
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1537.2184
Zero-point vibrational energy (Hartree): 0.12403
Internal energy at 0 K (Hartree): -400.758522
Internal energy at 298.15 K (Hartree): -400.749654
Enthalpy at 298.15 K (Hartree): -400.74871
Free energy at 298.15 K (Hartree): -400.795461
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1682.2054194031
Atomization energy at 298.15 K (kcal/mol): -1690.8619060581
Atomization enthalpy at 298.15 K (kcal/mol): -1699.751826061
Atomization free energy at 298.15 K (kcal/mol): -1575.8784119161