Molecule SMILES: CC1=CC(=O)CN(C1)C
Rotational constants A, B, C (GHz): 1.82544, 1.72618, 0.91834
Dipole moment mu (Debye): 4.1268
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1291.6171
Zero-point vibrational energy (Hartree): 0.170445
Internal energy at 0 K (Hartree): -403.178154
Internal energy at 298.15 K (Hartree): -403.169111
Enthalpy at 298.15 K (Hartree): -403.168167
Free energy at 298.15 K (Hartree): -403.211754
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1944.843036263
Atomization energy at 298.15 K (kcal/mol): -1956.943919819
Atomization enthalpy at 298.15 K (kcal/mol): -1968.205823842
Atomization free energy at 298.15 K (kcal/mol): -1809.678852681