Molecule SMILES: OCC12CC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.71518, 1.55925, 1.21247
Dipole moment mu (Debye): 2.3944
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1068.2679
Zero-point vibrational energy (Hartree): 0.159348
Internal energy at 0 K (Hartree): -423.013651
Internal energy at 298.15 K (Hartree): -423.005366
Enthalpy at 298.15 K (Hartree): -423.004422
Free energy at 298.15 K (Hartree): -423.045973
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1853.886861731
Atomization energy at 298.15 K (kcal/mol): -1865.574844365
Atomization enthalpy at 298.15 K (kcal/mol): -1876.243752383
Atomization free energy at 298.15 K (kcal/mol): -1724.6582857801