Molecule SMILES: Cc1c(c(n[nH]1)O)C=O
Rotational constants A, B, C (GHz): 2.49017, 1.64592, 0.99708
Dipole moment mu (Debye): 5.7292
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1115.3159
Zero-point vibrational energy (Hartree): 0.113533
Internal energy at 0 K (Hartree): -453.997029
Internal energy at 298.15 K (Hartree): -453.988866
Enthalpy at 298.15 K (Hartree): -453.987921
Free energy at 298.15 K (Hartree): -454.030503
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1546.5906843591
Atomization energy at 298.15 K (kcal/mol): -1554.799757097
Atomization enthalpy at 298.15 K (kcal/mol): -1563.096053586
Atomization free energy at 298.15 K (kcal/mol): -1444.210708482