Molecule SMILES: C1CC(=O)C(=O)NC=C1
Rotational constants A, B, C (GHz): 2.37819, 1.72535, 1.11231
Dipole moment mu (Debye): 4.8904
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1066.9712
Zero-point vibrational energy (Hartree): 0.125981
Internal energy at 0 K (Hartree): -437.935058
Internal energy at 298.15 K (Hartree): -437.927193
Enthalpy at 298.15 K (Hartree): -437.926249
Free energy at 298.15 K (Hartree): -437.967901
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1656.3074954641
Atomization energy at 298.15 K (kcal/mol): -1665.592746137
Atomization enthalpy at 298.15 K (kcal/mol): -1674.48266614
Atomization free energy at 298.15 K (kcal/mol): -1547.1541874411