Molecule SMILES: OCCC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.44985, 0.91484, 0.85881
Dipole moment mu (Debye): 1.7463
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1322.2293
Zero-point vibrational energy (Hartree): 0.14122
Internal energy at 0 K (Hartree): -400.984032
Internal energy at 298.15 K (Hartree): -400.975267
Enthalpy at 298.15 K (Hartree): -400.974323
Free energy at 298.15 K (Hartree): -401.01837
Heat capacity at 298.15 K (cal/mol K): 30.356
Atomization energy at 0 K (kcal/mol): -1590.5445522641
Atomization energy at 298.15 K (kcal/mol): -1600.152970072
Atomization enthalpy at 298.15 K (kcal/mol): -1609.636513589
Atomization free energy at 298.15 K (kcal/mol): -1478.0855268291