Molecule SMILES: O=CC1OC2C3OC3C12
Rotational constants A, B, C (GHz): 3.00333, 1.76396, 1.4327
Dipole moment mu (Debye): 3.7677
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 901.835
Zero-point vibrational energy (Hartree): 0.111501
Internal energy at 0 K (Hartree): -457.686332
Internal energy at 298.15 K (Hartree): -457.679387
Enthalpy at 298.15 K (Hartree): -457.678443
Free energy at 298.15 K (Hartree): -457.717979
Heat capacity at 298.15 K (cal/mol K): 26.582
Atomization energy at 0 K (kcal/mol): -1512.5006304251
Atomization energy at 298.15 K (kcal/mol): -1521.474636634
Atomization enthalpy at 298.15 K (kcal/mol): -1529.771560632
Atomization free energy at 298.15 K (kcal/mol): -1409.3343857711