Molecule SMILES: COC1C(C)C1OC
Rotational constants A, B, C (GHz): 2.61683, 1.7098, 1.29146
Dipole moment mu (Debye): 1.4815
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1057.8562
Zero-point vibrational energy (Hartree): 0.174487
Internal energy at 0 K (Hartree): -386.09728
Internal energy at 298.15 K (Hartree): -386.087634
Enthalpy at 298.15 K (Hartree): -386.08669
Free energy at 298.15 K (Hartree): -386.131591
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1809.8702429261
Atomization energy at 298.15 K (kcal/mol): -1821.5921110461
Atomization enthalpy at 298.15 K (kcal/mol): -1832.854642578
Atomization free energy at 298.15 K (kcal/mol): -1677.645939009