Molecule SMILES: CC1OCOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.3109, 1.7797, 1.09891
Dipole moment mu (Debye): 3.6888
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1075.2866
Zero-point vibrational energy (Hartree): 0.124005
Internal energy at 0 K (Hartree): -475.040234
Internal energy at 298.15 K (Hartree): -475.032019
Enthalpy at 298.15 K (Hartree): -475.031075
Free energy at 298.15 K (Hartree): -475.073783
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1585.6305292851
Atomization energy at 298.15 K (kcal/mol): -1594.695524299
Atomization enthalpy at 298.15 K (kcal/mol): -1603.585444302
Atomization free energy at 298.15 K (kcal/mol): -1476.664218944