Molecule SMILES: Cc1c([nH]c(=O)o1)C#C
Rotational constants A, B, C (GHz): 2.94131, 1.32733, 0.91983
Dipole moment mu (Debye): 4.3154
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1185.82
Zero-point vibrational energy (Hartree): 0.099671
Internal energy at 0 K (Hartree): -436.721149
Internal energy at 298.15 K (Hartree): -436.712743
Enthalpy at 298.15 K (Hartree): -436.711799
Free energy at 298.15 K (Hartree): -436.754127
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1522.4202926971
Atomization energy at 298.15 K (kcal/mol): -1529.588955513
Atomization enthalpy at 298.15 K (kcal/mol): -1537.292883506
Atomization free energy at 298.15 K (kcal/mol): -1426.722660161