Molecule SMILES: c1cc(nc(c1)O)C=O
Rotational constants A, B, C (GHz): 3.628, 1.21027, 0.90752
Dipole moment mu (Debye): 2.5192
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1181.3222
Zero-point vibrational energy (Hartree): 0.102622
Internal energy at 0 K (Hartree): -436.770724
Internal energy at 298.15 K (Hartree): -436.763561
Enthalpy at 298.15 K (Hartree): -436.762617
Free energy at 298.15 K (Hartree): -436.80253
Heat capacity at 298.15 K (cal/mol K): 27.067
Atomization energy at 0 K (kcal/mol): -1553.529051372
Atomization energy at 298.15 K (kcal/mol): -1561.477707875
Atomization enthalpy at 298.15 K (kcal/mol): -1569.181635868
Atomization free energy at 298.15 K (kcal/mol): -1457.095978288