Molecule SMILES: O=C1C2OC2CC11CC1
Rotational constants A, B, C (GHz): 2.77887, 1.70865, 1.27704
Dipole moment mu (Debye): 3.1418
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 998.6508
Zero-point vibrational energy (Hartree): 0.136489
Internal energy at 0 K (Hartree): -421.824159
Internal energy at 298.15 K (Hartree): -421.816766
Enthalpy at 298.15 K (Hartree): -421.815822
Free energy at 298.15 K (Hartree): -421.85616
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1735.3215462171
Atomization energy at 298.15 K (kcal/mol): -1745.792161391
Atomization enthalpy at 298.15 K (kcal/mol): -1755.275077399
Atomization free energy at 298.15 K (kcal/mol): -1619.262501649