Molecule SMILES: CC1(O)COC2CC12O
Rotational constants A, B, C (GHz): 2.13571, 1.86751, 1.44602
Dipole moment mu (Debye): 2.5313
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 999.0579
Zero-point vibrational energy (Hartree): 0.157645
Internal energy at 0 K (Hartree): -460.14411
Internal energy at 298.15 K (Hartree): -460.135331
Enthalpy at 298.15 K (Hartree): -460.134387
Free energy at 298.15 K (Hartree): -460.1767
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1799.0752055991
Atomization energy at 298.15 K (kcal/mol): -1810.4525712781
Atomization enthalpy at 298.15 K (kcal/mol): -1821.1214792961
Atomization free energy at 298.15 K (kcal/mol): -1669.758778388