Molecule SMILES: COC1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.18696, 1.24917, 0.98097
Dipole moment mu (Debye): 2.8763
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1190.6629
Zero-point vibrational energy (Hartree): 0.134936
Internal energy at 0 K (Hartree): -458.953403
Internal energy at 298.15 K (Hartree): -458.945193
Enthalpy at 298.15 K (Hartree): -458.944249
Free energy at 298.15 K (Hartree): -458.986646
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1679.7474666501
Atomization energy at 298.15 K (kcal/mol): -1689.7047794621
Atomization enthalpy at 298.15 K (kcal/mol): -1699.1876954701
Atomization free energy at 298.15 K (kcal/mol): -1564.211764588