Molecule SMILES: COC1C2OC1C1CC21
Rotational constants A, B, C (GHz): 3.59326, 1.30736, 1.20755
Dipole moment mu (Debye): 2.4316
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1103.8079
Zero-point vibrational energy (Hartree): 0.160021
Internal energy at 0 K (Hartree): -422.949329
Internal energy at 298.15 K (Hartree): -422.941773
Enthalpy at 298.15 K (Hartree): -422.940829
Free energy at 298.15 K (Hartree): -422.981407
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1813.524227833
Atomization energy at 298.15 K (kcal/mol): -1825.6696645281
Atomization enthalpy at 298.15 K (kcal/mol): -1836.338572546
Atomization free energy at 298.15 K (kcal/mol): -1684.142539686