Molecule SMILES: C#Cc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 6.96612, 1.27074, 1.0747
Dipole moment mu (Debye): 2.1659
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1014.601
Zero-point vibrational energy (Hartree): 0.095435
Internal energy at 0 K (Hartree): -361.46573
Internal energy at 298.15 K (Hartree): -361.458352
Enthalpy at 298.15 K (Hartree): -361.457408
Free energy at 298.15 K (Hartree): -361.496947
Heat capacity at 298.15 K (cal/mol K): 28.068
Atomization energy at 0 K (kcal/mol): -1402.6664751371
Atomization energy at 298.15 K (kcal/mol): -1409.591664461
Atomization enthalpy at 298.15 K (kcal/mol): -1416.703223958
Atomization free energy at 298.15 K (kcal/mol): -1315.2469413291