Molecule SMILES: CC1CC2(O)CCOC12
Rotational constants A, B, C (GHz): 2.27645, 1.71624, 1.26418
Dipole moment mu (Debye): 2.3512
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1089.2229
Zero-point vibrational energy (Hartree): 0.182755
Internal energy at 0 K (Hartree): -424.224218
Internal energy at 298.15 K (Hartree): -424.215537
Enthalpy at 298.15 K (Hartree): -424.214593
Free energy at 298.15 K (Hartree): -424.257198
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1985.6769294201
Atomization energy at 298.15 K (kcal/mol): -1998.893523978
Atomization enthalpy at 298.15 K (kcal/mol): -2010.748424006
Atomization free energy at 298.15 K (kcal/mol): -1843.490292619