Molecule SMILES: C#CCOc1c[nH]cn1
Rotational constants A, B, C (GHz): 7.52352, 0.79695, 0.72383
Dipole moment mu (Debye): 3.0844
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1472.3335
Zero-point vibrational energy (Hartree): 0.112615
Internal energy at 0 K (Hartree): -416.794056
Internal energy at 298.15 K (Hartree): -416.785768
Enthalpy at 298.15 K (Hartree): -416.784824
Free energy at 298.15 K (Hartree): -416.827978
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1555.8991528651
Atomization energy at 298.15 K (kcal/mol): -1564.030414487
Atomization enthalpy at 298.15 K (kcal/mol): -1572.327338485
Atomization free energy at 298.15 K (kcal/mol): -1454.056324692