Molecule SMILES: CC(O)CN(C)C=O
Rotational constants A, B, C (GHz): 4.06112, 1.09089, 0.94647
Dipole moment mu (Debye): 4.7574
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1254.5575
Zero-point vibrational energy (Hartree): 0.163498
Internal energy at 0 K (Hartree): -402.223251
Internal energy at 298.15 K (Hartree): -402.213546
Enthalpy at 298.15 K (Hartree): -402.212602
Free energy at 298.15 K (Hartree): -402.258186
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1740.314007821
Atomization energy at 298.15 K (kcal/mol): -1751.109672657
Atomization enthalpy at 298.15 K (kcal/mol): -1761.779208184
Atomization free energy at 298.15 K (kcal/mol): -1614.858643487