Molecule SMILES: COC12CCC3C1OC23
Rotational constants A, B, C (GHz): 2.74809, 1.7477, 1.28565
Dipole moment mu (Debye): 2.7338
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1025.2552
Zero-point vibrational energy (Hartree): 0.159521
Internal energy at 0 K (Hartree): -422.954678
Internal energy at 298.15 K (Hartree): -422.946936
Enthalpy at 298.15 K (Hartree): -422.945992
Free energy at 298.15 K (Hartree): -422.987122
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1816.8807734741
Atomization energy at 298.15 K (kcal/mol): -1828.909493495
Atomization enthalpy at 298.15 K (kcal/mol): -1839.578401513
Atomization free energy at 298.15 K (kcal/mol): -1687.7287536211