Molecule SMILES: CC1OC(=N)CC1=O
Rotational constants A, B, C (GHz): 3.48145, 1.8496, 1.28996
Dipole moment mu (Debye): 1.688
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 917.0437
Zero-point vibrational energy (Hartree): 0.118129
Internal energy at 0 K (Hartree): -399.843051
Internal energy at 298.15 K (Hartree): -399.835476
Enthalpy at 298.15 K (Hartree): -399.834532
Free energy at 298.15 K (Hartree): -399.875647
Heat capacity at 298.15 K (cal/mol K): 27.435
Atomization energy at 0 K (kcal/mol): -1502.420325849
Atomization energy at 298.15 K (kcal/mol): -1510.998373879
Atomization enthalpy at 298.15 K (kcal/mol): -1519.295925386
Atomization free energy at 298.15 K (kcal/mol): -1402.239141508