Molecule SMILES: CC(COC=O)NC=O
Rotational constants A, B, C (GHz): 2.02742, 1.16137, 0.89419
Dipole moment mu (Debye): 3.0642
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1343.4076
Zero-point vibrational energy (Hartree): 0.145739
Internal energy at 0 K (Hartree): -476.272588
Internal energy at 298.15 K (Hartree): -476.262601
Enthalpy at 298.15 K (Hartree): -476.261657
Free energy at 298.15 K (Hartree): -476.308962
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1731.0921355571
Atomization energy at 298.15 K (kcal/mol): -1740.8222901111
Atomization enthalpy at 298.15 K (kcal/mol): -1750.8982021241
Atomization free energy at 298.15 K (kcal/mol): -1610.527576369