Molecule SMILES: Cc1c([nH]cn1)OC=O
Rotational constants A, B, C (GHz): 3.25172, 1.1789, 0.90545
Dipole moment mu (Debye): 2.6105
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1220.9142
Zero-point vibrational energy (Hartree): 0.112463
Internal energy at 0 K (Hartree): -454.00214
Internal energy at 298.15 K (Hartree): -453.993707
Enthalpy at 298.15 K (Hartree): -453.992763
Free energy at 298.15 K (Hartree): -454.036104
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1549.797882858
Atomization energy at 298.15 K (kcal/mol): -1557.837528166
Atomization enthalpy at 298.15 K (kcal/mol): -1566.1344521641
Atomization free energy at 298.15 K (kcal/mol): -1447.725386391