Molecule SMILES: O=C1C2CC11COC1C2
Rotational constants A, B, C (GHz): 2.51622, 1.94996, 1.60974
Dipole moment mu (Debye): 3.4339
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 901.557
Zero-point vibrational energy (Hartree): 0.137643
Internal energy at 0 K (Hartree): -421.771197
Internal energy at 298.15 K (Hartree): -421.764441
Enthalpy at 298.15 K (Hartree): -421.763497
Free energy at 298.15 K (Hartree): -421.802137
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1702.087414559
Atomization energy at 298.15 K (kcal/mol): -1712.9577529661
Atomization enthalpy at 298.15 K (kcal/mol): -1722.440668974
Atomization free energy at 298.15 K (kcal/mol): -1585.3625829421