Molecule SMILES: c1c[nH]c(c1O)C(=O)N
Rotational constants A, B, C (GHz): 2.78901, 1.58071, 1.01225
Dipole moment mu (Debye): 5.1094
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1092.2346
Zero-point vibrational energy (Hartree): 0.114812
Internal energy at 0 K (Hartree): -454.023447
Internal energy at 298.15 K (Hartree): -454.015654
Enthalpy at 298.15 K (Hartree): -454.01471
Free energy at 298.15 K (Hartree): -454.055627
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1563.168217121
Atomization energy at 298.15 K (kcal/mol): -1571.609468189
Atomization enthalpy at 298.15 K (kcal/mol): -1579.906392187
Atomization free energy at 298.15 K (kcal/mol): -1459.976244598