Molecule SMILES: CC1=CC(=O)N(C1=O)C
Rotational constants A, B, C (GHz): 2.59841, 1.60723, 1.00539
Dipole moment mu (Debye): 1.6324
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1137.8975
Zero-point vibrational energy (Hartree): 0.123713
Internal energy at 0 K (Hartree): -437.977066
Internal energy at 298.15 K (Hartree): -437.968097
Enthalpy at 298.15 K (Hartree): -437.967153
Free energy at 298.15 K (Hartree): -438.011386
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1682.667893536
Atomization energy at 298.15 K (kcal/mol): -1691.260374273
Atomization enthalpy at 298.15 K (kcal/mol): -1700.150294276
Atomization free energy at 298.15 K (kcal/mol): -1574.441416306