Molecule SMILES: COC1C2OC1C2C
Rotational constants A, B, C (GHz): 3.95205, 1.50516, 1.29059
Dipole moment mu (Debye): 2.743
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1012.8576
Zero-point vibrational energy (Hartree): 0.152258
Internal energy at 0 K (Hartree): -384.851314
Internal energy at 298.15 K (Hartree): -384.843315
Enthalpy at 298.15 K (Hartree): -384.84237
Free energy at 298.15 K (Hartree): -384.883803
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1655.866984146
Atomization energy at 298.15 K (kcal/mol): -1666.845254101
Atomization enthalpy at 298.15 K (kcal/mol): -1676.921166114
Atomization free energy at 298.15 K (kcal/mol): -1535.870320603