Molecule SMILES: CC1OCC(O)C1C
Rotational constants A, B, C (GHz): 2.36303, 2.24404, 1.63212
Dipole moment mu (Debye): 1.7223
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 914.1215
Zero-point vibrational energy (Hartree): 0.176765
Internal energy at 0 K (Hartree): -386.149233
Internal energy at 298.15 K (Hartree): -386.14056
Enthalpy at 298.15 K (Hartree): -386.139616
Free energy at 298.15 K (Hartree): -386.182042
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1842.471218003
Atomization energy at 298.15 K (kcal/mol): -1854.80365238
Atomization enthalpy at 298.15 K (kcal/mol): -1866.066183912
Atomization free energy at 298.15 K (kcal/mol): -1709.304395568