Molecule SMILES: COC1OC(=O)C=C1
Rotational constants A, B, C (GHz): 4.56923, 1.5563, 1.23156
Dipole moment mu (Debye): 3.9421
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 944.5938
Zero-point vibrational energy (Hartree): 0.107045
Internal energy at 0 K (Hartree): -419.713954
Internal energy at 298.15 K (Hartree): -419.70676
Enthalpy at 298.15 K (Hartree): -419.705815
Free energy at 298.15 K (Hartree): -419.745814
Heat capacity at 298.15 K (cal/mol K): 25.668
Atomization energy at 0 K (kcal/mol): -1433.6817349711
Atomization energy at 298.15 K (kcal/mol): -1441.610311186
Atomization enthalpy at 298.15 K (kcal/mol): -1449.314239179
Atomization free energy at 298.15 K (kcal/mol): -1339.776268139