Molecule SMILES: COC1(C=O)C2COC12
Rotational constants A, B, C (GHz): 2.29753, 1.70189, 1.18353
Dipole moment mu (Debye): 1.5492
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1060.9492
Zero-point vibrational energy (Hartree): 0.133544
Internal energy at 0 K (Hartree): -458.906772
Internal energy at 298.15 K (Hartree): -458.898194
Enthalpy at 298.15 K (Hartree): -458.89725
Free energy at 298.15 K (Hartree): -458.940064
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1650.4860944711
Atomization energy at 298.15 K (kcal/mol): -1660.212483971
Atomization enthalpy at 298.15 K (kcal/mol): -1669.695399979
Atomization free energy at 298.15 K (kcal/mol): -1534.98114035