Molecule SMILES: C(COC=O)NC=O
Rotational constants A, B, C (GHz): 3.54214, 1.17697, 1.04058
Dipole moment mu (Debye): 2.6408
Isotropic polarizability alpha (Bohr^3): 59.17
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1120.143
Zero-point vibrational energy (Hartree): 0.117824
Internal energy at 0 K (Hartree): -436.980481
Internal energy at 298.15 K (Hartree): -436.971828
Enthalpy at 298.15 K (Hartree): -436.970884
Free energy at 298.15 K (Hartree): -437.015601
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1451.983034956
Atomization energy at 298.15 K (kcal/mol): -1459.8840007751
Atomization enthalpy at 298.15 K (kcal/mol): -1468.181552282
Atomization free energy at 298.15 K (kcal/mol): -1353.129659659