Molecule SMILES: c1c([nH]c(=O)o1)CO
Rotational constants A, B, C (GHz): 6.82987, 1.26082, 1.07147
Dipole moment mu (Debye): 6.0242
Isotropic polarizability alpha (Bohr^3): 55.93
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1011.7418
Zero-point vibrational energy (Hartree): 0.095448
Internal energy at 0 K (Hartree): -435.778358
Internal energy at 298.15 K (Hartree): -435.770755
Enthalpy at 298.15 K (Hartree): -435.769811
Free energy at 298.15 K (Hartree): -435.811271
Heat capacity at 298.15 K (cal/mol K): 26.418
Atomization energy at 0 K (kcal/mol): -1325.4916532631
Atomization energy at 298.15 K (kcal/mol): -1332.274398044
Atomization enthalpy at 298.15 K (kcal/mol): -1339.385957541
Atomization free energy at 298.15 K (kcal/mol): -1238.624327375