Molecule SMILES: C1OC23COC2CC13
Rotational constants A, B, C (GHz): 3.88874, 2.30996, 1.75113
Dipole moment mu (Debye): 1.7335
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 761.6153
Zero-point vibrational energy (Hartree): 0.131649
Internal energy at 0 K (Hartree): -383.670806
Internal energy at 298.15 K (Hartree): -383.664626
Enthalpy at 298.15 K (Hartree): -383.663682
Free energy at 298.15 K (Hartree): -383.700971
Heat capacity at 298.15 K (cal/mol K): 24.47
Atomization energy at 0 K (kcal/mol): -1542.9392094881
Atomization energy at 298.15 K (kcal/mol): -1553.2818128261
Atomization enthalpy at 298.15 K (kcal/mol): -1562.172360338
Atomization free energy at 298.15 K (kcal/mol): -1434.855176801