Molecule SMILES: Cc1c(c(no1)O)C#C
Rotational constants A, B, C (GHz): 2.03325, 1.88582, 0.98438
Dipole moment mu (Debye): 1.4573
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1122.8483
Zero-point vibrational energy (Hartree): 0.099233
Internal energy at 0 K (Hartree): -436.663098
Internal energy at 298.15 K (Hartree): -436.654674
Enthalpy at 298.15 K (Hartree): -436.65373
Free energy at 298.15 K (Hartree): -436.696268
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1485.9927677381
Atomization energy at 298.15 K (kcal/mol): -1493.1501353921
Atomization enthalpy at 298.15 K (kcal/mol): -1500.854063385
Atomization free energy at 298.15 K (kcal/mol): -1390.4156169301