Molecule SMILES: c1ncoc(=O)n1
Rotational constants A, B, C (GHz): 6.22215, 3.02768, 2.03665
Dipole moment mu (Debye): 3.3389
Isotropic polarizability alpha (Bohr^3): 45.97
HOMO energy (Hartree): -0.2954
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 554.5818
Zero-point vibrational energy (Hartree): 0.05672
Internal energy at 0 K (Hartree): -375.420808
Internal energy at 298.15 K (Hartree): -375.415714
Enthalpy at 298.15 K (Hartree): -375.41477
Free energy at 298.15 K (Hartree): -375.449982
Heat capacity at 298.15 K (cal/mol K): 17.728
Atomization energy at 0 K (kcal/mol): -993.3881625941
Atomization energy at 298.15 K (kcal/mol): -998.190488971
Atomization enthalpy at 298.15 K (kcal/mol): -1002.930691957
Atomization free energy at 298.15 K (kcal/mol): -933.306058371