Molecule SMILES: CC1(C=O)N=COC1=O
Rotational constants A, B, C (GHz): 2.19458, 1.73096, 1.51093
Dipole moment mu (Debye): 3.4048
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 943.8103
Zero-point vibrational energy (Hartree): 0.099123
Internal energy at 0 K (Hartree): -473.873506
Internal energy at 298.15 K (Hartree): -473.865299
Enthalpy at 298.15 K (Hartree): -473.864354
Free energy at 298.15 K (Hartree): -473.906959
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1481.3498286471
Atomization energy at 298.15 K (kcal/mol): -1488.642738245
Atomization enthalpy at 298.15 K (kcal/mol): -1496.346038729
Atomization free energy at 298.15 K (kcal/mol): -1385.694239214