Molecule SMILES: Cc1c([nH]ccc1=O)C
Rotational constants A, B, C (GHz): 2.26429, 1.80471, 1.01701
Dipole moment mu (Debye): 6.4407
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1150.1196
Zero-point vibrational energy (Hartree): 0.148187
Internal energy at 0 K (Hartree): -402.023612
Internal energy at 298.15 K (Hartree): -402.014599
Enthalpy at 298.15 K (Hartree): -402.013655
Free energy at 298.15 K (Hartree): -402.058763
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1848.2091602991
Atomization energy at 298.15 K (kcal/mol): -1858.551763637
Atomization enthalpy at 298.15 K (kcal/mol): -1868.62767565
Atomization free energy at 298.15 K (kcal/mol): -1727.3892049481