Molecule SMILES: CCC(=O)C1=CNCC1
Rotational constants A, B, C (GHz): 4.06026, 0.93064, 0.77366
Dipole moment mu (Debye): 4.2749
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1493.2343
Zero-point vibrational energy (Hartree): 0.171314
Internal energy at 0 K (Hartree): -403.187728
Internal energy at 298.15 K (Hartree): -403.178356
Enthalpy at 298.15 K (Hartree): -403.177412
Free energy at 298.15 K (Hartree): -403.222636
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -1950.8508074291
Atomization energy at 298.15 K (kcal/mol): -1962.745240524
Atomization enthalpy at 298.15 K (kcal/mol): -1974.007144547
Atomization free energy at 298.15 K (kcal/mol): -1816.5074056191