Molecule SMILES: Cc1c(c(=O)nc[nH]1)O
Rotational constants A, B, C (GHz): 2.43084, 1.86599, 1.06266
Dipole moment mu (Debye): 6.5853
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1058.7109
Zero-point vibrational energy (Hartree): 0.11431
Internal energy at 0 K (Hartree): -454.018966
Internal energy at 298.15 K (Hartree): -454.01116
Enthalpy at 298.15 K (Hartree): -454.010216
Free energy at 298.15 K (Hartree): -454.051371
Heat capacity at 298.15 K (cal/mol K): 29.167
Atomization energy at 0 K (kcal/mol): -1560.3563492921
Atomization energy at 298.15 K (kcal/mol): -1568.7894427431
Atomization enthalpy at 298.15 K (kcal/mol): -1577.0863667411
Atomization free energy at 298.15 K (kcal/mol): -1457.3055662941