Molecule SMILES: OCC12CC1C=CCO2
Rotational constants A, B, C (GHz): 3.21958, 1.35255, 1.10977
Dipole moment mu (Debye): 2.1739
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1127.834
Zero-point vibrational energy (Hartree): 0.160003
Internal energy at 0 K (Hartree): -423.007067
Internal energy at 298.15 K (Hartree): -422.998904
Enthalpy at 298.15 K (Hartree): -422.99796
Free energy at 298.15 K (Hartree): -423.03968
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1849.7553424751
Atomization energy at 298.15 K (kcal/mol): -1861.5198812071
Atomization enthalpy at 298.15 K (kcal/mol): -1872.188789225
Atomization free energy at 298.15 K (kcal/mol): -1720.7093716431