Molecule SMILES: C1CC2C3OC3C2CO1
Rotational constants A, B, C (GHz): 2.8974, 1.68231, 1.39527
Dipole moment mu (Debye): 2.0971
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 979.0538
Zero-point vibrational energy (Hartree): 0.162035
Internal energy at 0 K (Hartree): -422.98447
Internal energy at 298.15 K (Hartree): -422.977438
Enthalpy at 298.15 K (Hartree): -422.976494
Free energy at 298.15 K (Hartree): -423.015903
Heat capacity at 298.15 K (cal/mol K): 28.412
Atomization energy at 0 K (kcal/mol): -1835.5755216021
Atomization energy at 298.15 K (kcal/mol): -1848.049773013
Atomization enthalpy at 298.15 K (kcal/mol): -1858.718681031
Atomization free energy at 298.15 K (kcal/mol): -1705.78909015