Molecule SMILES: c1cc([nH]c(=O)c1N)O
Rotational constants A, B, C (GHz): 3.23924, 1.37151, 0.96621
Dipole moment mu (Debye): 2.0577
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1135.4804
Zero-point vibrational energy (Hartree): 0.114108
Internal energy at 0 K (Hartree): -454.017707
Internal energy at 298.15 K (Hartree): -454.00966
Enthalpy at 298.15 K (Hartree): -454.008715
Free energy at 298.15 K (Hartree): -454.049984
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1559.566315461
Atomization energy at 298.15 K (kcal/mol): -1567.848179243
Atomization enthalpy at 298.15 K (kcal/mol): -1576.144475732
Atomization free energy at 298.15 K (kcal/mol): -1456.435211311