Molecule SMILES: C1COC(=O)COC=N1
Rotational constants A, B, C (GHz): 2.31325, 1.91282, 1.33335
Dipole moment mu (Debye): 1.4745
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 967.4724
Zero-point vibrational energy (Hartree): 0.124953
Internal energy at 0 K (Hartree): -475.03122
Internal energy at 298.15 K (Hartree): -475.023537
Enthalpy at 298.15 K (Hartree): -475.022593
Free energy at 298.15 K (Hartree): -475.063526
Heat capacity at 298.15 K (cal/mol K): 28.67
Atomization energy at 0 K (kcal/mol): -1579.9741631591
Atomization energy at 298.15 K (kcal/mol): -1589.372992961
Atomization enthalpy at 298.15 K (kcal/mol): -1598.262912964
Atomization free energy at 298.15 K (kcal/mol): -1470.2278591311