Molecule SMILES: OCC(C=O)N1CCC1
Rotational constants A, B, C (GHz): 2.34206, 1.22029, 0.91001
Dipole moment mu (Debye): 3.8932
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1320.0554
Zero-point vibrational energy (Hartree): 0.169727
Internal energy at 0 K (Hartree): -440.25588
Internal energy at 298.15 K (Hartree): -440.246353
Enthalpy at 298.15 K (Hartree): -440.245409
Free energy at 298.15 K (Hartree): -440.291418
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1856.940948034
Atomization energy at 298.15 K (kcal/mol): -1868.737489725
Atomization enthalpy at 298.15 K (kcal/mol): -1879.999393748
Atomization free energy at 298.15 K (kcal/mol): -1722.7368532221