Molecule SMILES: Cc1nc(nn1C=O)O
Rotational constants A, B, C (GHz): 2.56977, 1.48325, 0.94599
Dipole moment mu (Debye): 5.0318
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1151.1869
Zero-point vibrational energy (Hartree): 0.101266
Internal energy at 0 K (Hartree): -470.054406
Internal energy at 298.15 K (Hartree): -470.046405
Enthalpy at 298.15 K (Hartree): -470.045461
Free energy at 298.15 K (Hartree): -470.087212
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1433.991096908
Atomization energy at 298.15 K (kcal/mol): -1441.412645851
Atomization enthalpy at 298.15 K (kcal/mol): -1449.116573844
Atomization free energy at 298.15 K (kcal/mol): -1337.569318986