Molecule SMILES: CC1(C)OCC2CC2O1
Rotational constants A, B, C (GHz): 2.82667, 1.50473, 1.35332
Dipole moment mu (Debye): 1.6267
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1072.9757
Zero-point vibrational energy (Hartree): 0.182088
Internal energy at 0 K (Hartree): -424.222463
Internal energy at 298.15 K (Hartree): -424.213897
Enthalpy at 298.15 K (Hartree): -424.212952
Free energy at 298.15 K (Hartree): -424.254966
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1984.5756511251
Atomization energy at 298.15 K (kcal/mol): -1997.864409218
Atomization enthalpy at 298.15 K (kcal/mol): -2009.718681737
Atomization free energy at 298.15 K (kcal/mol): -1842.0896925311