Molecule SMILES: C#CCc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.39909, 1.27309, 0.94861
Dipole moment mu (Debye): 3.1
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1181.8164
Zero-point vibrational energy (Hartree): 0.123801
Internal energy at 0 K (Hartree): -400.744373
Internal energy at 298.15 K (Hartree): -400.735744
Enthalpy at 298.15 K (Hartree): -400.734799
Free energy at 298.15 K (Hartree): -400.777932
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1673.3267945621
Atomization energy at 298.15 K (kcal/mol): -1682.1332558681
Atomization enthalpy at 298.15 K (kcal/mol): -1691.022548362
Atomization free energy at 298.15 K (kcal/mol): -1564.8788066551