Molecule SMILES: CCC1=CC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.3016, 1.11662, 0.88627
Dipole moment mu (Debye): 6.6759
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1497
Electronic spatial extent r2 (Bohr^2): 1288.8737
Zero-point vibrational energy (Hartree): 0.123831
Internal energy at 0 K (Hartree): -437.950968
Internal energy at 298.15 K (Hartree): -437.942316
Enthalpy at 298.15 K (Hartree): -437.941372
Free energy at 298.15 K (Hartree): -437.984916
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1666.2911636541
Atomization energy at 298.15 K (kcal/mol): -1675.0825647441
Atomization enthalpy at 298.15 K (kcal/mol): -1683.972484747
Atomization free energy at 298.15 K (kcal/mol): -1557.831253076