Molecule SMILES: COC1COC(=O)OC1
Rotational constants A, B, C (GHz): 4.43368, 0.99114, 0.85304
Dipole moment mu (Debye): 5.612
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1318.1912
Zero-point vibrational energy (Hartree): 0.135709
Internal energy at 0 K (Hartree): -496.125073
Internal energy at 298.15 K (Hartree): -496.116308
Enthalpy at 298.15 K (Hartree): -496.115364
Free energy at 298.15 K (Hartree): -496.159728
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1650.7960839171
Atomization energy at 298.15 K (kcal/mol): -1660.404501725
Atomization enthalpy at 298.15 K (kcal/mol): -1669.8874177331
Atomization free energy at 298.15 K (kcal/mol): -1535.890400891