Molecule SMILES: C#CCOc1cn[nH]n1
Rotational constants A, B, C (GHz): 7.80657, 0.79483, 0.72463
Dipole moment mu (Debye): 1.2513
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1450.0799
Zero-point vibrational energy (Hartree): 0.101272
Internal energy at 0 K (Hartree): -432.817975
Internal energy at 298.15 K (Hartree): -432.809914
Enthalpy at 298.15 K (Hartree): -432.80897
Free energy at 298.15 K (Hartree): -432.85154
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1422.304369292
Atomization energy at 298.15 K (kcal/mol): -1429.688895204
Atomization enthalpy at 298.15 K (kcal/mol): -1437.392823197
Atomization free energy at 298.15 K (kcal/mol): -1326.614894373