Molecule SMILES: COCC1C2OC(C)C12
Rotational constants A, B, C (GHz): 3.08439, 0.97577, 0.8737
Dipole moment mu (Debye): 1.6592
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1436.0414
Zero-point vibrational energy (Hartree): 0.181093
Internal energy at 0 K (Hartree): -424.167495
Internal energy at 298.15 K (Hartree): -424.158079
Enthalpy at 298.15 K (Hartree): -424.157135
Free energy at 298.15 K (Hartree): -424.202183
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -1950.082736413
Atomization energy at 298.15 K (kcal/mol): -1962.838111856
Atomization enthalpy at 298.15 K (kcal/mol): -1974.693011884
Atomization free energy at 298.15 K (kcal/mol): -1808.9678849841