Molecule SMILES: C#CCn1ccc(c1)O
Rotational constants A, B, C (GHz): 3.92509, 0.95151, 0.86292
Dipole moment mu (Debye): 1.5104
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1335.2364
Zero-point vibrational energy (Hartree): 0.1234
Internal energy at 0 K (Hartree): -400.732351
Internal energy at 298.15 K (Hartree): -400.72361
Enthalpy at 298.15 K (Hartree): -400.722666
Free energy at 298.15 K (Hartree): -400.766756
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1665.782881364
Atomization energy at 298.15 K (kcal/mol): -1674.519061662
Atomization enthalpy at 298.15 K (kcal/mol): -1683.408981665
Atomization free energy at 298.15 K (kcal/mol): -1557.865766071