Molecule SMILES: COCC(=O)NC=O
Rotational constants A, B, C (GHz): 7.76643, 0.89825, 0.8134
Dipole moment mu (Debye): 6.546
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1345.2121
Zero-point vibrational energy (Hartree): 0.116247
Internal energy at 0 K (Hartree): -436.961688
Internal energy at 298.15 K (Hartree): -436.952659
Enthalpy at 298.15 K (Hartree): -436.951714
Free energy at 298.15 K (Hartree): -436.996749
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1440.190258319
Atomization energy at 298.15 K (kcal/mol): -1447.855280754
Atomization enthalpy at 298.15 K (kcal/mol): -1456.152204752
Atomization free energy at 298.15 K (kcal/mol): -1341.2998599911