Molecule SMILES: C(=O)Oc1nnon1
Rotational constants A, B, C (GHz): 8.61041, 1.25526, 1.1072
Dipole moment mu (Debye): 1.2836
Isotropic polarizability alpha (Bohr^3): 47.1
HOMO energy (Hartree): -0.3255
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 931.1983
Zero-point vibrational energy (Hartree): 0.047295
Internal energy at 0 K (Hartree): -466.602569
Internal energy at 298.15 K (Hartree): -466.596288
Enthalpy at 298.15 K (Hartree): -466.595344
Free energy at 298.15 K (Hartree): -466.633945
Heat capacity at 298.15 K (cal/mol K): 20.818
Atomization energy at 0 K (kcal/mol): -918.316750888
Atomization energy at 298.15 K (kcal/mol): -922.3735965731
Atomization enthalpy at 298.15 K (kcal/mol): -927.11317205
Atomization free energy at 298.15 K (kcal/mol): -856.610653373