Molecule SMILES: C1COC(=N1)C=O
Rotational constants A, B, C (GHz): 7.34607, 1.97023, 1.58435
Dipole moment mu (Debye): 3.9819
Isotropic polarizability alpha (Bohr^3): 52.84
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 727.8275
Zero-point vibrational energy (Hartree): 0.09051
Internal energy at 0 K (Hartree): -360.526646
Internal energy at 298.15 K (Hartree): -360.520312
Enthalpy at 298.15 K (Hartree): -360.519368
Free energy at 298.15 K (Hartree): -360.557533
Heat capacity at 298.15 K (cal/mol K): 21.219
Atomization energy at 0 K (kcal/mol): -1208.064011566
Atomization energy at 298.15 K (kcal/mol): -1214.754512524
Atomization enthalpy at 298.15 K (kcal/mol): -1221.273703525
Atomization free energy at 298.15 K (kcal/mol): -1129.308494521