Molecule SMILES: COCC(O)CC(N)=O
Rotational constants A, B, C (GHz): 4.61359, 0.68071, 0.61602
Dipole moment mu (Debye): 4.5266
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1792.713
Zero-point vibrational energy (Hartree): 0.169092
Internal energy at 0 K (Hartree): -477.447687
Internal energy at 298.15 K (Hartree): -477.43709
Enthalpy at 298.15 K (Hartree): -477.436146
Free energy at 298.15 K (Hartree): -477.484467
Heat capacity at 298.15 K (cal/mol K): 37.426
Atomization energy at 0 K (kcal/mol): -1840.6257140341
Atomization energy at 298.15 K (kcal/mol): -1851.7501935861
Atomization enthalpy at 298.15 K (kcal/mol): -1863.0120976091
Atomization free energy at 298.15 K (kcal/mol): -1706.9449617281