Molecule SMILES: Cc1cc([nH]c1C#C)O
Rotational constants A, B, C (GHz): 2.81654, 1.28118, 0.88544
Dipole moment mu (Debye): 1.8301
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1255.1513
Zero-point vibrational energy (Hartree): 0.122955
Internal energy at 0 K (Hartree): -400.763242
Internal energy at 298.15 K (Hartree): -400.754096
Enthalpy at 298.15 K (Hartree): -400.753152
Free energy at 298.15 K (Hartree): -400.796784
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1685.167261883
Atomization energy at 298.15 K (kcal/mol): -1693.649301036
Atomization enthalpy at 298.15 K (kcal/mol): -1702.539221039
Atomization free energy at 298.15 K (kcal/mol): -1576.708606323