Molecule SMILES: O=CCOC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.81121, 0.80472, 0.76704
Dipole moment mu (Debye): 2.3619
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1464.9324
Zero-point vibrational energy (Hartree): 0.122687
Internal energy at 0 K (Hartree): -475.028728
Internal energy at 298.15 K (Hartree): -475.019785
Enthalpy at 298.15 K (Hartree): -475.018841
Free energy at 298.15 K (Hartree): -475.063993
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1578.4104107311
Atomization energy at 298.15 K (kcal/mol): -1587.018579193
Atomization enthalpy at 298.15 K (kcal/mol): -1595.908499196
Atomization free energy at 298.15 K (kcal/mol): -1470.520905834