Molecule SMILES: OCC12CC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.67821, 1.42247, 1.26081
Dipole moment mu (Debye): 0.9295
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1079.8656
Zero-point vibrational energy (Hartree): 0.159661
Internal energy at 0 K (Hartree): -422.985142
Internal energy at 298.15 K (Hartree): -422.976985
Enthalpy at 298.15 K (Hartree): -422.976041
Free energy at 298.15 K (Hartree): -423.01776
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1835.9972076501
Atomization energy at 298.15 K (kcal/mol): -1847.765511436
Atomization enthalpy at 298.15 K (kcal/mol): -1858.434419454
Atomization free energy at 298.15 K (kcal/mol): -1706.954374363