Molecule SMILES: c1c(cc(=O)[nH]c1O)N
Rotational constants A, B, C (GHz): 1.96254, 1.81416, 0.94329
Dipole moment mu (Debye): 4.0295
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1155.842
Zero-point vibrational energy (Hartree): 0.11381
Internal energy at 0 K (Hartree): -454.022927
Internal energy at 298.15 K (Hartree): -454.014737
Enthalpy at 298.15 K (Hartree): -454.013792
Free energy at 298.15 K (Hartree): -454.055369
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1562.841912441
Atomization energy at 298.15 K (kcal/mol): -1571.034042436
Atomization enthalpy at 298.15 K (kcal/mol): -1579.3303389251
Atomization free energy at 298.15 K (kcal/mol): -1459.814347276