Molecule SMILES: C#CCc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 5.67748, 0.8816, 0.77465
Dipole moment mu (Debye): 1.5973
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1398.2074
Zero-point vibrational energy (Hartree): 0.123537
Internal energy at 0 K (Hartree): -400.744446
Internal energy at 298.15 K (Hartree): -400.73559
Enthalpy at 298.15 K (Hartree): -400.734645
Free energy at 298.15 K (Hartree): -400.778744
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1673.372602719
Atomization energy at 298.15 K (kcal/mol): -1682.036619482
Atomization enthalpy at 298.15 K (kcal/mol): -1690.925911976
Atomization free energy at 298.15 K (kcal/mol): -1565.388343963