Molecule SMILES: CCC(=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.37374, 0.8577, 0.80798
Dipole moment mu (Debye): 4.592
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1455.2041
Zero-point vibrational energy (Hartree): 0.145846
Internal energy at 0 K (Hartree): -439.129712
Internal energy at 298.15 K (Hartree): -439.120266
Enthalpy at 298.15 K (Hartree): -439.119322
Free energy at 298.15 K (Hartree): -439.165435
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1778.1120124361
Atomization energy at 298.15 K (kcal/mol): -1788.1822768681
Atomization enthalpy at 298.15 K (kcal/mol): -1798.258188881
Atomization free energy at 298.15 K (kcal/mol): -1657.394968561