Molecule SMILES: CC1=CC(=O)C(=O)N1C
Rotational constants A, B, C (GHz): 2.49741, 1.64177, 1.00302
Dipole moment mu (Debye): 6.5462
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1489
Electronic spatial extent r2 (Bohr^2): 1134.9407
Zero-point vibrational energy (Hartree): 0.123361
Internal energy at 0 K (Hartree): -437.949774
Internal energy at 298.15 K (Hartree): -437.94103
Enthalpy at 298.15 K (Hartree): -437.940086
Free energy at 298.15 K (Hartree): -437.983206
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1665.541917908
Atomization energy at 298.15 K (kcal/mol): -1674.2755881701
Atomization enthalpy at 298.15 K (kcal/mol): -1683.165508173
Atomization free energy at 298.15 K (kcal/mol): -1556.758212686