Molecule SMILES: CC#CCc1cnno1
Rotational constants A, B, C (GHz): 5.26227, 0.77383, 0.68028
Dipole moment mu (Debye): 4.5421
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1580.0091
Zero-point vibrational energy (Hartree): 0.110864
Internal energy at 0 K (Hartree): -416.765239
Internal energy at 298.15 K (Hartree): -416.756359
Enthalpy at 298.15 K (Hartree): -416.755414
Free energy at 298.15 K (Hartree): -416.801669
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1537.8162260121
Atomization energy at 298.15 K (kcal/mol): -1545.576002306
Atomization enthalpy at 298.15 K (kcal/mol): -1553.872298795
Atomization free energy at 298.15 K (kcal/mol): -1437.5471904111