Molecule SMILES: COCC1OCC11CC1
Rotational constants A, B, C (GHz): 2.59693, 1.17049, 0.90107
Dipole moment mu (Debye): 1.3923
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1363.5683
Zero-point vibrational energy (Hartree): 0.181197
Internal energy at 0 K (Hartree): -424.175985
Internal energy at 298.15 K (Hartree): -424.166525
Enthalpy at 298.15 K (Hartree): -424.165581
Free energy at 298.15 K (Hartree): -424.210924
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1955.4102878231
Atomization energy at 298.15 K (kcal/mol): -1968.13805287
Atomization enthalpy at 298.15 K (kcal/mol): -1979.992952898
Atomization free energy at 298.15 K (kcal/mol): -1814.452941153