Molecule SMILES: OCC12CCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.12145, 1.49768, 1.33473
Dipole moment mu (Debye): 2.4016
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1025.8429
Zero-point vibrational energy (Hartree): 0.161226
Internal energy at 0 K (Hartree): -423.024446
Internal energy at 298.15 K (Hartree): -423.016916
Enthalpy at 298.15 K (Hartree): -423.015972
Free energy at 298.15 K (Hartree): -423.056223
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1860.6608213861
Atomization energy at 298.15 K (kcal/mol): -1872.8225733151
Atomization enthalpy at 298.15 K (kcal/mol): -1883.491481333
Atomization free energy at 298.15 K (kcal/mol): -1731.09025303