Molecule SMILES: c1(nc(oc(=O)n1)O)N
Rotational constants A, B, C (GHz): 2.09055, 2.01082, 1.02496
Dipole moment mu (Debye): 3.7372
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1039.3366
Zero-point vibrational energy (Hartree): 0.078712
Internal energy at 0 K (Hartree): -506.039208
Internal energy at 298.15 K (Hartree): -506.031732
Enthalpy at 298.15 K (Hartree): -506.030788
Free energy at 298.15 K (Hartree): -506.071294
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1288.120982277
Atomization energy at 298.15 K (kcal/mol): -1294.094240448
Atomization enthalpy at 298.15 K (kcal/mol): -1300.612176431
Atomization free energy at 298.15 K (kcal/mol): -1204.362335975