Molecule SMILES: CC#Cc1cc(no1)O
Rotational constants A, B, C (GHz): 7.32903, 0.73255, 0.66877
Dipole moment mu (Debye): 2.5146
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1606.977
Zero-point vibrational energy (Hartree): 0.100088
Internal energy at 0 K (Hartree): -436.66453
Internal energy at 298.15 K (Hartree): -436.656064
Enthalpy at 298.15 K (Hartree): -436.65512
Free energy at 298.15 K (Hartree): -436.699527
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1486.8913606261
Atomization energy at 298.15 K (kcal/mol): -1494.0223729021
Atomization enthalpy at 298.15 K (kcal/mol): -1501.7263008951
Atomization free energy at 298.15 K (kcal/mol): -1392.4606687611