Molecule SMILES: COC(=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.17853, 1.13669, 0.84173
Dipole moment mu (Debye): 5.3836
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1276.2638
Zero-point vibrational energy (Hartree): 0.097931
Internal energy at 0 K (Hartree): -511.026303
Internal energy at 298.15 K (Hartree): -511.016715
Enthalpy at 298.15 K (Hartree): -511.015771
Free energy at 298.15 K (Hartree): -511.062779
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1440.555468557
Atomization energy at 298.15 K (kcal/mol): -1446.981160717
Atomization enthalpy at 298.15 K (kcal/mol): -1454.68508871
Atomization free energy at 298.15 K (kcal/mol): -1346.540815159