Molecule SMILES: C1COC(=N1)COC=O
Rotational constants A, B, C (GHz): 4.34475, 0.91602, 0.7854
Dipole moment mu (Debye): 5.3086
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1393.2394
Zero-point vibrational energy (Hartree): 0.124295
Internal energy at 0 K (Hartree): -475.053155
Internal energy at 298.15 K (Hartree): -475.044599
Enthalpy at 298.15 K (Hartree): -475.043655
Free energy at 298.15 K (Hartree): -475.088122
Heat capacity at 298.15 K (cal/mol K): 29.017
Atomization energy at 0 K (kcal/mol): -1593.7385730741
Atomization energy at 298.15 K (kcal/mol): -1602.5895875191
Atomization enthalpy at 298.15 K (kcal/mol): -1611.479507522
Atomization free energy at 298.15 K (kcal/mol): -1485.6620704951