Molecule SMILES: OC1CC(=N)OC(=O)C1
Rotational constants A, B, C (GHz): 2.01879, 1.68769, 0.9511
Dipole moment mu (Debye): 2.9158
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1165.4546
Zero-point vibrational energy (Hartree): 0.124484
Internal energy at 0 K (Hartree): -475.072771
Internal energy at 298.15 K (Hartree): -475.064616
Enthalpy at 298.15 K (Hartree): -475.063672
Free energy at 298.15 K (Hartree): -475.105979
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1606.047789618
Atomization energy at 298.15 K (kcal/mol): -1615.150435172
Atomization enthalpy at 298.15 K (kcal/mol): -1624.040355175
Atomization free energy at 298.15 K (kcal/mol): -1496.867498708