Molecule SMILES: c1nc(c(c(=O)o1)O)N
Rotational constants A, B, C (GHz): 2.47034, 1.92699, 1.08304
Dipole moment mu (Debye): 3.3296
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1002.5467
Zero-point vibrational energy (Hartree): 0.090451
Internal energy at 0 K (Hartree): -489.952097
Internal energy at 298.15 K (Hartree): -489.944581
Enthalpy at 298.15 K (Hartree): -489.943637
Free energy at 298.15 K (Hartree): -489.983862
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1382.062217122
Atomization energy at 298.15 K (kcal/mol): -1388.8995551861
Atomization enthalpy at 298.15 K (kcal/mol): -1396.0104871741
Atomization free energy at 298.15 K (kcal/mol): -1291.724766464