Molecule SMILES: OCC(O)(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.73555, 1.23996, 1.05033
Dipole moment mu (Debye): 0.9652
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1180.548
Zero-point vibrational energy (Hartree): 0.146324
Internal energy at 0 K (Hartree): -476.19155
Internal energy at 298.15 K (Hartree): -476.182295
Enthalpy at 298.15 K (Hartree): -476.181351
Free energy at 298.15 K (Hartree): -476.225748
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1680.2400612151
Atomization energy at 298.15 K (kcal/mol): -1690.429552357
Atomization enthalpy at 298.15 K (kcal/mol): -1700.50546437
Atomization free energy at 298.15 K (kcal/mol): -1558.310042443