Molecule SMILES: CC12OCC1C1(O)CC21
Rotational constants A, B, C (GHz): 2.76228, 1.527, 1.37262
Dipole moment mu (Debye): 1.4612
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1032.0742
Zero-point vibrational energy (Hartree): 0.158175
Internal energy at 0 K (Hartree): -422.966535
Internal energy at 298.15 K (Hartree): -422.958392
Enthalpy at 298.15 K (Hartree): -422.957448
Free energy at 298.15 K (Hartree): -422.998554
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1824.3211476871
Atomization energy at 298.15 K (kcal/mol): -1836.098236599
Atomization enthalpy at 298.15 K (kcal/mol): -1846.767144617
Atomization free energy at 298.15 K (kcal/mol): -1694.9024365091