Molecule SMILES: OC1CC23CC12COC3
Rotational constants A, B, C (GHz): 3.36672, 1.43121, 1.28212
Dipole moment mu (Debye): 2.3238
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1035.9673
Zero-point vibrational energy (Hartree): 0.160805
Internal energy at 0 K (Hartree): -422.983715
Internal energy at 298.15 K (Hartree): -422.976122
Enthalpy at 298.15 K (Hartree): -422.975177
Free energy at 298.15 K (Hartree): -423.015411
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1835.1017523071
Atomization energy at 298.15 K (kcal/mol): -1847.2239711691
Atomization enthalpy at 298.15 K (kcal/mol): -1857.892251678
Atomization free energy at 298.15 K (kcal/mol): -1705.4803557221