Molecule SMILES: Cc1nc(oc(=O)n1)N
Rotational constants A, B, C (GHz): 2.08357, 1.94397, 1.01194
Dipole moment mu (Debye): 5.7168
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1099.0859
Zero-point vibrational energy (Hartree): 0.100678
Internal energy at 0 K (Hartree): -470.095939
Internal energy at 298.15 K (Hartree): -470.087547
Enthalpy at 298.15 K (Hartree): -470.086603
Free energy at 298.15 K (Hartree): -470.129367
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1460.053428205
Atomization energy at 298.15 K (kcal/mol): -1467.229621129
Atomization enthalpy at 298.15 K (kcal/mol): -1474.9335491221
Atomization free energy at 298.15 K (kcal/mol): -1364.021960881