Molecule SMILES: CC1(C)CC2OCC2O1
Rotational constants A, B, C (GHz): 3.04272, 1.38129, 1.37295
Dipole moment mu (Debye): 0.9701
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1079.1083
Zero-point vibrational energy (Hartree): 0.182477
Internal energy at 0 K (Hartree): -424.226037
Internal energy at 298.15 K (Hartree): -424.217628
Enthalpy at 298.15 K (Hartree): -424.216684
Free energy at 298.15 K (Hartree): -424.258509
Heat capacity at 298.15 K (cal/mol K): 33.358
Atomization energy at 0 K (kcal/mol): -1986.8183682911
Atomization energy at 298.15 K (kcal/mol): -2000.2056452971
Atomization enthalpy at 298.15 K (kcal/mol): -2012.060545325
Atomization free energy at 298.15 K (kcal/mol): -1844.3129569181