Molecule SMILES: CC1OC(C)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.76091, 1.40372, 0.98349
Dipole moment mu (Debye): 3.2538
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1216.6683
Zero-point vibrational energy (Hartree): 0.1582
Internal energy at 0 K (Hartree): -423.061916
Internal energy at 298.15 K (Hartree): -423.053054
Enthalpy at 298.15 K (Hartree): -423.05211
Free energy at 298.15 K (Hartree): -423.095466
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1884.1735836161
Atomization energy at 298.15 K (kcal/mol): -1895.499493557
Atomization enthalpy at 298.15 K (kcal/mol): -1906.1684015751
Atomization free energy at 298.15 K (kcal/mol): -1755.7155887171