Molecule SMILES: COC1(CO)CC2OC12
Rotational constants A, B, C (GHz): 2.40212, 1.53957, 1.14296
Dipole moment mu (Debye): 1.4607
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1113.7458
Zero-point vibrational energy (Hartree): 0.157226
Internal energy at 0 K (Hartree): -460.099882
Internal energy at 298.15 K (Hartree): -460.090828
Enthalpy at 298.15 K (Hartree): -460.089883
Free energy at 298.15 K (Hartree): -460.133796
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1771.3217375471
Atomization energy at 298.15 K (kcal/mol): -1782.526538251
Atomization enthalpy at 298.15 K (kcal/mol): -1793.19481876
Atomization free energy at 298.15 K (kcal/mol): -1642.836132252