Molecule SMILES: OC1C2OC2C2CC1C2
Rotational constants A, B, C (GHz): 2.47021, 2.00517, 1.49627
Dipole moment mu (Debye): 2.2253
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 937.3717
Zero-point vibrational energy (Hartree): 0.162095
Internal energy at 0 K (Hartree): -423.000666
Internal energy at 298.15 K (Hartree): -422.993704
Enthalpy at 298.15 K (Hartree): -422.99276
Free energy at 298.15 K (Hartree): -423.031625
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1845.7386573661
Atomization energy at 298.15 K (kcal/mol): -1858.256834407
Atomization enthalpy at 298.15 K (kcal/mol): -1868.925742425
Atomization free energy at 298.15 K (kcal/mol): -1715.654786648