Molecule SMILES: COCC(=O)N1CCC1
Rotational constants A, B, C (GHz): 2.4401, 1.26758, 0.95429
Dipole moment mu (Debye): 3.0649
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1295.3061
Zero-point vibrational energy (Hartree): 0.170289
Internal energy at 0 K (Hartree): -440.28362
Internal energy at 298.15 K (Hartree): -440.273855
Enthalpy at 298.15 K (Hartree): -440.272911
Free energy at 298.15 K (Hartree): -440.319362
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1874.348047694
Atomization energy at 298.15 K (kcal/mol): -1885.9952422431
Atomization enthalpy at 298.15 K (kcal/mol): -1897.2571462661
Atomization free energy at 298.15 K (kcal/mol): -1740.271964718