Molecule SMILES: CC1CCOCC1O
Rotational constants A, B, C (GHz): 2.91803, 1.96811, 1.45419
Dipole moment mu (Debye): 1.7597
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 938.7038
Zero-point vibrational energy (Hartree): 0.17873
Internal energy at 0 K (Hartree): -386.153341
Internal energy at 298.15 K (Hartree): -386.145487
Enthalpy at 298.15 K (Hartree): -386.144543
Free energy at 298.15 K (Hartree): -386.184978
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1845.0490249751
Atomization energy at 298.15 K (kcal/mol): -1857.8953892231
Atomization enthalpy at 298.15 K (kcal/mol): -1869.157920755
Atomization free energy at 298.15 K (kcal/mol): -1711.146761992