Molecule SMILES: Cc1c[nH]c(c1O)C#C
Rotational constants A, B, C (GHz): 3.35869, 1.26993, 0.92678
Dipole moment mu (Debye): 1.8031
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1217.0969
Zero-point vibrational energy (Hartree): 0.123076
Internal energy at 0 K (Hartree): -400.761547
Internal energy at 298.15 K (Hartree): -400.752346
Enthalpy at 298.15 K (Hartree): -400.751402
Free energy at 298.15 K (Hartree): -400.795225
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -1684.103634128
Atomization energy at 298.15 K (kcal/mol): -1692.551160286
Atomization enthalpy at 298.15 K (kcal/mol): -1701.441080289
Atomization free energy at 298.15 K (kcal/mol): -1575.7303197921