Molecule SMILES: CC(O)C(=O)N(C)C=O
Rotational constants A, B, C (GHz): 3.1723, 1.01427, 0.86576
Dipole moment mu (Debye): 2.4152
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1347.2962
Zero-point vibrational energy (Hartree): 0.145424
Internal energy at 0 K (Hartree): -476.274429
Internal energy at 298.15 K (Hartree): -476.264463
Enthalpy at 298.15 K (Hartree): -476.263519
Free energy at 298.15 K (Hartree): -476.309592
Heat capacity at 298.15 K (cal/mol K): 35.212
Atomization energy at 0 K (kcal/mol): -1732.247379626
Atomization energy at 298.15 K (kcal/mol): -1741.990711869
Atomization enthalpy at 298.15 K (kcal/mol): -1752.066623882
Atomization free energy at 298.15 K (kcal/mol): -1610.922907039