Molecule SMILES: c1c(c[nH]c1C=O)O
Rotational constants A, B, C (GHz): 7.21154, 1.26372, 1.07529
Dipole moment mu (Debye): 2.4881
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1002.6273
Zero-point vibrational energy (Hartree): 0.096469
Internal energy at 0 K (Hartree): -398.649172
Internal energy at 298.15 K (Hartree): -398.642159
Enthalpy at 298.15 K (Hartree): -398.641214
Free energy at 298.15 K (Hartree): -398.680339
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1381.1021283521
Atomization energy at 298.15 K (kcal/mol): -1388.255730952
Atomization enthalpy at 298.15 K (kcal/mol): -1395.36666294
Atomization free energy at 298.15 K (kcal/mol): -1293.395195422