Molecule SMILES: C#CCc1ccoc1
Rotational constants A, B, C (GHz): 5.79779, 1.25508, 1.1199
Dipole moment mu (Debye): 0.4713
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1025.7413
Zero-point vibrational energy (Hartree): 0.107129
Internal energy at 0 K (Hartree): -345.39392
Internal energy at 298.15 K (Hartree): -345.386751
Enthalpy at 298.15 K (Hartree): -345.385806
Free energy at 298.15 K (Hartree): -345.426103
Heat capacity at 298.15 K (cal/mol K): 26.464
Atomization energy at 0 K (kcal/mol): -1506.209225191
Atomization energy at 298.15 K (kcal/mol): -1514.1547441491
Atomization enthalpy at 298.15 K (kcal/mol): -1521.858672142
Atomization free energy at 298.15 K (kcal/mol): -1413.0184911101