Molecule SMILES: CC(C=O)N1CCC1=O
Rotational constants A, B, C (GHz): 2.84011, 1.20601, 0.99466
Dipole moment mu (Debye): 5.1882
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1229.9078
Zero-point vibrational energy (Hartree): 0.145778
Internal energy at 0 K (Hartree): -439.116451
Internal energy at 298.15 K (Hartree): -439.107109
Enthalpy at 298.15 K (Hartree): -439.106165
Free energy at 298.15 K (Hartree): -439.151801
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1769.790615587
Atomization energy at 298.15 K (kcal/mol): -1779.926140955
Atomization enthalpy at 298.15 K (kcal/mol): -1790.002052968
Atomization free energy at 298.15 K (kcal/mol): -1648.839510855