Molecule SMILES: Cn1c(=O)c(=O)ocn1
Rotational constants A, B, C (GHz): 2.59775, 1.86733, 1.09391
Dipole moment mu (Debye): 4.2176
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1007.4143
Zero-point vibrational energy (Hartree): 0.089141
Internal energy at 0 K (Hartree): -489.920483
Internal energy at 298.15 K (Hartree): -489.912684
Enthalpy at 298.15 K (Hartree): -489.91174
Free energy at 298.15 K (Hartree): -489.953697
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1362.224147596
Atomization energy at 298.15 K (kcal/mol): -1368.883900613
Atomization enthalpy at 298.15 K (kcal/mol): -1375.994832601
Atomization free energy at 298.15 K (kcal/mol): -1272.795957479