Molecule SMILES: CC1CC11CC2OCC12
Rotational constants A, B, C (GHz): 3.1002, 1.22648, 1.20142
Dipole moment mu (Debye): 1.7001
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1172.2573
Zero-point vibrational energy (Hartree): 0.182536
Internal energy at 0 K (Hartree): -387.042925
Internal energy at 298.15 K (Hartree): -387.034538
Enthalpy at 298.15 K (Hartree): -387.033594
Free energy at 298.15 K (Hartree): -387.075982
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -2008.5897930461
Atomization energy at 298.15 K (kcal/mol): -2021.9915027591
Atomization enthalpy at 298.15 K (kcal/mol): -2033.846402787
Atomization free energy at 298.15 K (kcal/mol): -1866.7074981101