Molecule SMILES: Cc1nc(=O)nc(o1)O
Rotational constants A, B, C (GHz): 2.05742, 1.97924, 1.01513
Dipole moment mu (Debye): 5.0893
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1077.4168
Zero-point vibrational energy (Hartree): 0.089301
Internal energy at 0 K (Hartree): -489.957189
Internal energy at 298.15 K (Hartree): -489.949546
Enthalpy at 298.15 K (Hartree): -489.948602
Free energy at 298.15 K (Hartree): -489.989968
Heat capacity at 298.15 K (cal/mol K): 27.419
Atomization energy at 0 K (kcal/mol): -1385.2574929501
Atomization energy at 298.15 K (kcal/mol): -1392.015137371
Atomization enthalpy at 298.15 K (kcal/mol): -1399.126069359
Atomization free energy at 298.15 K (kcal/mol): -1295.556336418