Molecule SMILES: c1([nH]c(=O)[nH]n1)C(=O)N
Rotational constants A, B, C (GHz): 4.46409, 1.11246, 0.89054
Dipole moment mu (Debye): 3.9891
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1184.6635
Zero-point vibrational energy (Hartree): 0.091149
Internal energy at 0 K (Hartree): -486.146246
Internal energy at 298.15 K (Hartree): -486.138286
Enthalpy at 298.15 K (Hartree): -486.137342
Free energy at 298.15 K (Hartree): -486.17907
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1343.017352124
Atomization energy at 298.15 K (kcal/mol): -1349.575448683
Atomization enthalpy at 298.15 K (kcal/mol): -1356.686380671
Atomization free energy at 298.15 K (kcal/mol): -1252.984243331