Molecule SMILES: c1nc(c(o1)N)C=O
Rotational constants A, B, C (GHz): 3.67744, 1.88895, 1.24903
Dipole moment mu (Debye): 6.1718
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 875.5928
Zero-point vibrational energy (Hartree): 0.084435
Internal energy at 0 K (Hartree): -414.697346
Internal energy at 298.15 K (Hartree): -414.690484
Enthalpy at 298.15 K (Hartree): -414.68954
Free energy at 298.15 K (Hartree): -414.728446
Heat capacity at 298.15 K (cal/mol K): 24.874
Atomization energy at 0 K (kcal/mol): -1262.727575574
Atomization energy at 298.15 K (kcal/mol): -1269.08675178
Atomization enthalpy at 298.15 K (kcal/mol): -1275.605315272
Atomization free energy at 298.15 K (kcal/mol): -1181.355973508