Molecule SMILES: Cc1cc(c([nH]1)O)C#C
Rotational constants A, B, C (GHz): 3.24573, 1.20242, 0.8822
Dipole moment mu (Debye): 1.869
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1273.1402
Zero-point vibrational energy (Hartree): 0.123222
Internal energy at 0 K (Hartree): -400.76561
Internal energy at 298.15 K (Hartree): -400.756603
Enthalpy at 298.15 K (Hartree): -400.755659
Free energy at 298.15 K (Hartree): -400.798966
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1686.6532031951
Atomization energy at 298.15 K (kcal/mol): -1695.2224660991
Atomization enthalpy at 298.15 K (kcal/mol): -1704.112386102
Atomization free energy at 298.15 K (kcal/mol): -1578.0778309611