Molecule SMILES: C#CCOc1nnon1
Rotational constants A, B, C (GHz): 7.97069, 0.80526, 0.73473
Dipole moment mu (Debye): 3.304
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1401.0671
Zero-point vibrational energy (Hartree): 0.075365
Internal energy at 0 K (Hartree): -468.693514
Internal energy at 298.15 K (Hartree): -468.685773
Enthalpy at 298.15 K (Hartree): -468.684829
Free energy at 298.15 K (Hartree): -468.726881
Heat capacity at 298.15 K (cal/mol K): 26.957
Atomization energy at 0 K (kcal/mol): -1207.870738794
Atomization energy at 298.15 K (kcal/mol): -1213.678334589
Atomization enthalpy at 298.15 K (kcal/mol): -1220.196270572
Atomization free energy at 298.15 K (kcal/mol): -1125.171955193