Molecule SMILES: C(=O)Nc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 5.97572, 0.96912, 0.83389
Dipole moment mu (Debye): 7.3727
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1240.5587
Zero-point vibrational energy (Hartree): 0.077405
Internal energy at 0 K (Hartree): -505.974315
Internal energy at 298.15 K (Hartree): -505.966484
Enthalpy at 298.15 K (Hartree): -505.96554
Free energy at 298.15 K (Hartree): -506.008383
Heat capacity at 298.15 K (cal/mol K): 27.149
Atomization energy at 0 K (kcal/mol): -1247.40004074
Atomization energy at 298.15 K (kcal/mol): -1253.150533216
Atomization enthalpy at 298.15 K (kcal/mol): -1259.668469199
Atomization free energy at 298.15 K (kcal/mol): -1164.885117276