Molecule SMILES: Cc1c([nH]nc1O)C#C
Rotational constants A, B, C (GHz): 3.3273, 1.28313, 0.93135
Dipole moment mu (Debye): 1.3879
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1182.9295
Zero-point vibrational energy (Hartree): 0.112067
Internal energy at 0 K (Hartree): -416.808593
Internal energy at 298.15 K (Hartree): -416.799777
Enthalpy at 298.15 K (Hartree): -416.798833
Free energy at 298.15 K (Hartree): -416.842109
Heat capacity at 298.15 K (cal/mol K): 32.245
Atomization energy at 0 K (kcal/mol): -1565.021251198
Atomization energy at 298.15 K (kcal/mol): -1572.821188068
Atomization enthalpy at 298.15 K (kcal/mol): -1581.118112066
Atomization free energy at 298.15 K (kcal/mol): -1462.923654371