Molecule SMILES: c1c(c(n[nH]1)O)C=O
Rotational constants A, B, C (GHz): 3.61271, 1.8737, 1.2338
Dipole moment mu (Debye): 3.7757
Isotropic polarizability alpha (Bohr^3): 59.05
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 879.4657
Zero-point vibrational energy (Hartree): 0.085509
Internal energy at 0 K (Hartree): -414.69377
Internal energy at 298.15 K (Hartree): -414.687102
Enthalpy at 298.15 K (Hartree): -414.686157
Free energy at 298.15 K (Hartree): -414.72473
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1260.48360339
Atomization energy at 298.15 K (kcal/mol): -1266.964516342
Atomization enthalpy at 298.15 K (kcal/mol): -1273.482452325
Atomization free energy at 298.15 K (kcal/mol): -1179.0241500641