Molecule SMILES: CCC(=O)N1CC(=O)C1
Rotational constants A, B, C (GHz): 4.76477, 0.85036, 0.73778
Dipole moment mu (Debye): 2.4795
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1504.3672
Zero-point vibrational energy (Hartree): 0.145302
Internal energy at 0 K (Hartree): -439.118957
Internal energy at 298.15 K (Hartree): -439.109469
Enthalpy at 298.15 K (Hartree): -439.108525
Free energy at 298.15 K (Hartree): -439.154697
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1771.3631531411
Atomization energy at 298.15 K (kcal/mol): -1781.407062195
Atomization enthalpy at 298.15 K (kcal/mol): -1791.482974208
Atomization free energy at 298.15 K (kcal/mol): -1650.656776919