Molecule SMILES: CC1OC11CC(O)C=C1
Rotational constants A, B, C (GHz): 3.1507, 1.16268, 0.98767
Dipole moment mu (Debye): 1.7814
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1247.225
Zero-point vibrational energy (Hartree): 0.158394
Internal energy at 0 K (Hartree): -423.020593
Internal energy at 298.15 K (Hartree): -423.011857
Enthalpy at 298.15 K (Hartree): -423.010913
Free energy at 298.15 K (Hartree): -423.054406
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1858.2430292091
Atomization energy at 298.15 K (kcal/mol): -1869.6480052841
Atomization enthalpy at 298.15 K (kcal/mol): -1880.316913302
Atomization free energy at 298.15 K (kcal/mol): -1729.9500691771