Molecule SMILES: c1nc(nc(=O)o1)CO
Rotational constants A, B, C (GHz): 3.07083, 1.37896, 0.95724
Dipole moment mu (Debye): 3.6038
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1119.3287
Zero-point vibrational energy (Hartree): 0.089204
Internal energy at 0 K (Hartree): -489.934436
Internal energy at 298.15 K (Hartree): -489.926852
Enthalpy at 298.15 K (Hartree): -489.925908
Free energy at 298.15 K (Hartree): -489.967172
Heat capacity at 298.15 K (cal/mol K): 27.042
Atomization energy at 0 K (kcal/mol): -1370.9797806731
Atomization energy at 298.15 K (kcal/mol): -1377.774448125
Atomization enthalpy at 298.15 K (kcal/mol): -1384.885380113
Atomization free energy at 298.15 K (kcal/mol): -1281.251641254