Molecule SMILES: c1nc(nc(n1)O)C=O
Rotational constants A, B, C (GHz): 4.09493, 1.22142, 0.9408
Dipole moment mu (Debye): 3.4421
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1118.72
Zero-point vibrational energy (Hartree): 0.079226
Internal energy at 0 K (Hartree): -468.870199
Internal energy at 298.15 K (Hartree): -468.863224
Enthalpy at 298.15 K (Hartree): -468.86228
Free energy at 298.15 K (Hartree): -468.90221
Heat capacity at 298.15 K (cal/mol K): 24.909
Atomization energy at 0 K (kcal/mol): -1318.7421664591
Atomization energy at 298.15 K (kcal/mol): -1325.030434148
Atomization enthalpy at 298.15 K (kcal/mol): -1331.548370131
Atomization free energy at 298.15 K (kcal/mol): -1235.192480654