Molecule SMILES: C#CCOc1conn1
Rotational constants A, B, C (GHz): 7.77211, 0.79219, 0.72214
Dipole moment mu (Debye): 2.6534
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1436.7059
Zero-point vibrational energy (Hartree): 0.08716
Internal energy at 0 K (Hartree): -452.662745
Internal energy at 298.15 K (Hartree): -452.654754
Enthalpy at 298.15 K (Hartree): -452.65381
Free energy at 298.15 K (Hartree): -452.696608
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1337.167085717
Atomization energy at 298.15 K (kcal/mol): -1343.7069845151
Atomization enthalpy at 298.15 K (kcal/mol): -1350.8179165031
Atomization free energy at 298.15 K (kcal/mol): -1248.4021726131