Molecule SMILES: CC(=O)N(C=O)C(=O)C
Rotational constants A, B, C (GHz): 2.09419, 1.53295, 1.07279
Dipole moment mu (Debye): 3.6256
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1152.7138
Zero-point vibrational energy (Hartree): 0.120035
Internal energy at 0 K (Hartree): -475.095252
Internal energy at 298.15 K (Hartree): -475.085264
Enthalpy at 298.15 K (Hartree): -475.084319
Free energy at 298.15 K (Hartree): -475.1312
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1620.1548194471
Atomization energy at 298.15 K (kcal/mol): -1628.107241004
Atomization enthalpy at 298.15 K (kcal/mol): -1636.996533498
Atomization free energy at 298.15 K (kcal/mol): -1512.693903197