Molecule SMILES: C#CCOc1c[nH]nc1
Rotational constants A, B, C (GHz): 7.50814, 0.77271, 0.70369
Dipole moment mu (Debye): 1.0386
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1500.9732
Zero-point vibrational energy (Hartree): 0.112782
Internal energy at 0 K (Hartree): -416.767163
Internal energy at 298.15 K (Hartree): -416.758936
Enthalpy at 298.15 K (Hartree): -416.757992
Free energy at 298.15 K (Hartree): -416.800903
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1539.0235533281
Atomization energy at 298.15 K (kcal/mol): -1547.193092999
Atomization enthalpy at 298.15 K (kcal/mol): -1555.490016997
Atomization free energy at 298.15 K (kcal/mol): -1437.066518517