Molecule SMILES: Cc1c([nH]cnc1=O)O
Rotational constants A, B, C (GHz): 2.35296, 1.86969, 1.05052
Dipole moment mu (Debye): 7.6504
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1062.9925
Zero-point vibrational energy (Hartree): 0.112873
Internal energy at 0 K (Hartree): -454.006477
Internal energy at 298.15 K (Hartree): -453.998058
Enthalpy at 298.15 K (Hartree): -453.997114
Free energy at 298.15 K (Hartree): -454.039579
Heat capacity at 298.15 K (cal/mol K): 30.576
Atomization energy at 0 K (kcal/mol): -1552.5193893911
Atomization energy at 298.15 K (kcal/mol): -1560.5678198251
Atomization enthalpy at 298.15 K (kcal/mol): -1568.8647438231
Atomization free energy at 298.15 K (kcal/mol): -1449.9059801661