Molecule SMILES: COC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.19058, 1.52479, 1.3918
Dipole moment mu (Debye): 1.6345
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1011.7386
Zero-point vibrational energy (Hartree): 0.160161
Internal energy at 0 K (Hartree): -422.961545
Internal energy at 298.15 K (Hartree): -422.954029
Enthalpy at 298.15 K (Hartree): -422.953085
Free energy at 298.15 K (Hartree): -422.99378
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1821.1898777771
Atomization energy at 298.15 K (kcal/mol): -1833.3604148321
Atomization enthalpy at 298.15 K (kcal/mol): -1844.02932285
Atomization free energy at 298.15 K (kcal/mol): -1691.9067085431