Molecule SMILES: CC1=CC2N(CC2=O)C1
Rotational constants A, B, C (GHz): 3.5494, 1.23543, 1.05527
Dipole moment mu (Debye): 2.9467
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1170.4766
Zero-point vibrational energy (Hartree): 0.147721
Internal energy at 0 K (Hartree): -401.955268
Internal energy at 298.15 K (Hartree): -401.947326
Enthalpy at 298.15 K (Hartree): -401.946381
Free energy at 298.15 K (Hartree): -401.987896
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1805.322685203
Atomization energy at 298.15 K (kcal/mol): -1816.33735068
Atomization enthalpy at 298.15 K (kcal/mol): -1826.412635184
Atomization free energy at 298.15 K (kcal/mol): -1682.919524645