Molecule SMILES: CC1(O)C2COC1C2O
Rotational constants A, B, C (GHz): 2.2492, 1.96316, 1.34207
Dipole moment mu (Debye): 2.4561
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 999.1126
Zero-point vibrational energy (Hartree): 0.159366
Internal energy at 0 K (Hartree): -460.129404
Internal energy at 298.15 K (Hartree): -460.121403
Enthalpy at 298.15 K (Hartree): -460.120459
Free energy at 298.15 K (Hartree): -460.161149
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1789.8470582451
Atomization energy at 298.15 K (kcal/mol): -1801.712625926
Atomization enthalpy at 298.15 K (kcal/mol): -1812.381533944
Atomization free energy at 298.15 K (kcal/mol): -1660.0003859291