Molecule SMILES: COc1cnoc(=O)n1
Rotational constants A, B, C (GHz): 3.1038, 1.40812, 0.97461
Dipole moment mu (Debye): 5.5753
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0906
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1114.3302
Zero-point vibrational energy (Hartree): 0.088691
Internal energy at 0 K (Hartree): -489.884876
Internal energy at 298.15 K (Hartree): -489.877231
Enthalpy at 298.15 K (Hartree): -489.876286
Free energy at 298.15 K (Hartree): -489.917621
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1339.8804346331
Atomization energy at 298.15 K (kcal/mol): -1346.636824036
Atomization enthalpy at 298.15 K (kcal/mol): -1353.747128515
Atomization free energy at 298.15 K (kcal/mol): -1250.157942795