Molecule SMILES: c1c(c(c(=O)on1)O)N
Rotational constants A, B, C (GHz): 2.40155, 1.92255, 1.06863
Dipole moment mu (Debye): 5.4128
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1014.497
Zero-point vibrational energy (Hartree): 0.089765
Internal energy at 0 K (Hartree): -489.897095
Internal energy at 298.15 K (Hartree): -489.88959
Enthalpy at 298.15 K (Hartree): -489.888646
Free energy at 298.15 K (Hartree): -489.928884
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1347.547967104
Atomization energy at 298.15 K (kcal/mol): -1354.392207767
Atomization enthalpy at 298.15 K (kcal/mol): -1361.503139755
Atomization free energy at 298.15 K (kcal/mol): -1257.225576662