Molecule SMILES: CC1C2OC11COCC21
Rotational constants A, B, C (GHz): 2.97782, 1.51858, 1.39876
Dipole moment mu (Debye): 1.3874
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1018.0252
Zero-point vibrational energy (Hartree): 0.159664
Internal energy at 0 K (Hartree): -422.925322
Internal energy at 298.15 K (Hartree): -422.917728
Enthalpy at 298.15 K (Hartree): -422.916783
Free energy at 298.15 K (Hartree): -422.957229
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1798.4596192701
Atomization energy at 298.15 K (kcal/mol): -1810.581210623
Atomization enthalpy at 298.15 K (kcal/mol): -1821.249491132
Atomization free energy at 298.15 K (kcal/mol): -1668.970627084