Molecule SMILES: c1c(c(c[nH]1)O)C(=O)N
Rotational constants A, B, C (GHz): 2.81323, 1.54019, 0.9961
Dipole moment mu (Debye): 5.5558
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1103.7382
Zero-point vibrational energy (Hartree): 0.11457
Internal energy at 0 K (Hartree): -454.022035
Internal energy at 298.15 K (Hartree): -454.014108
Enthalpy at 298.15 K (Hartree): -454.013164
Free energy at 298.15 K (Hartree): -454.054419
Heat capacity at 298.15 K (cal/mol K): 30.591
Atomization energy at 0 K (kcal/mol): -1562.282174413
Atomization energy at 298.15 K (kcal/mol): -1570.639339275
Atomization enthalpy at 298.15 K (kcal/mol): -1578.936263273
Atomization free energy at 298.15 K (kcal/mol): -1459.218213726