Molecule SMILES: CCC1OC2CC1C2O
Rotational constants A, B, C (GHz): 3.44093, 1.12436, 1.04441
Dipole moment mu (Debye): 0.7913
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1256.0479
Zero-point vibrational energy (Hartree): 0.183144
Internal energy at 0 K (Hartree): -424.202064
Internal energy at 298.15 K (Hartree): -424.193553
Enthalpy at 298.15 K (Hartree): -424.192609
Free energy at 298.15 K (Hartree): -424.235018
Heat capacity at 298.15 K (cal/mol K): 33.504
Atomization energy at 0 K (kcal/mol): -1971.7750950341
Atomization energy at 298.15 K (kcal/mol): -1985.098366122
Atomization enthalpy at 298.15 K (kcal/mol): -1996.95326615
Atomization free energy at 298.15 K (kcal/mol): -1829.5721429991