Molecule SMILES: ON=C1COC(C1)C=O
Rotational constants A, B, C (GHz): 3.07746, 1.09958, 1.07403
Dipole moment mu (Debye): 2.5952
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1176.0927
Zero-point vibrational energy (Hartree): 0.122657
Internal energy at 0 K (Hartree): -474.98568
Internal energy at 298.15 K (Hartree): -474.977203
Enthalpy at 298.15 K (Hartree): -474.976258
Free energy at 298.15 K (Hartree): -475.019488
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1551.3974032991
Atomization energy at 298.15 K (kcal/mol): -1560.297990955
Atomization enthalpy at 298.15 K (kcal/mol): -1569.187283449
Atomization free energy at 298.15 K (kcal/mol): -1442.593617789