Molecule SMILES: C(=O)Nc1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 3.80204, 1.1897, 0.90615
Dipole moment mu (Debye): 4.8013
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1164.3407
Zero-point vibrational energy (Hartree): 0.091417
Internal energy at 0 K (Hartree): -486.134759
Internal energy at 298.15 K (Hartree): -486.127139
Enthalpy at 298.15 K (Hartree): -486.126195
Free energy at 298.15 K (Hartree): -486.167326
Heat capacity at 298.15 K (cal/mol K): 27.523
Atomization energy at 0 K (kcal/mol): -1335.809156241
Atomization energy at 298.15 K (kcal/mol): -1342.58060586
Atomization enthalpy at 298.15 K (kcal/mol): -1349.691537848
Atomization free energy at 298.15 K (kcal/mol): -1245.614777635