Molecule SMILES: C1COC(=O)C=C1
Rotational constants A, B, C (GHz): 5.15103, 2.69583, 1.85565
Dipole moment mu (Debye): 4.8544
Isotropic polarizability alpha (Bohr^3): 56.21
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 655.2364
Zero-point vibrational energy (Hartree): 0.103662
Internal energy at 0 K (Hartree): -344.499155
Internal energy at 298.15 K (Hartree): -344.493387
Enthalpy at 298.15 K (Hartree): -344.492443
Free energy at 298.15 K (Hartree): -344.528741
Heat capacity at 298.15 K (cal/mol K): 21.473
Atomization energy at 0 K (kcal/mol): -1339.417332991
Atomization energy at 298.15 K (kcal/mol): -1347.352184296
Atomization enthalpy at 298.15 K (kcal/mol): -1354.464371302
Atomization free energy at 298.15 K (kcal/mol): -1253.46805277