Molecule SMILES: OCCCC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.00181, 0.58168, 0.5579
Dipole moment mu (Debye): 3.5142
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1970.9817
Zero-point vibrational energy (Hartree): 0.169526
Internal energy at 0 K (Hartree): -440.272152
Internal energy at 298.15 K (Hartree): -440.261988
Enthalpy at 298.15 K (Hartree): -440.261044
Free energy at 298.15 K (Hartree): -440.308985
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -1867.1517744821
Atomization energy at 298.15 K (kcal/mol): -1878.54859294
Atomization enthalpy at 298.15 K (kcal/mol): -1889.8104969631
Atomization free energy at 298.15 K (kcal/mol): -1733.7603038251