Molecule SMILES: CCC1(COC)CC1O
Rotational constants A, B, C (GHz): 2.47805, 1.03518, 0.83823
Dipole moment mu (Debye): 1.5258
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1487.1681
Zero-point vibrational energy (Hartree): 0.203006
Internal energy at 0 K (Hartree): -425.398871
Internal energy at 298.15 K (Hartree): -425.387914
Enthalpy at 298.15 K (Hartree): -425.38697
Free energy at 298.15 K (Hartree): -425.435308
Heat capacity at 298.15 K (cal/mol K): 39.467
Atomization energy at 0 K (kcal/mol): -2094.9306388831
Atomization energy at 298.15 K (kcal/mol): -2108.4961284451
Atomization enthalpy at 298.15 K (kcal/mol): -2121.5370204831
Atomization free energy at 298.15 K (kcal/mol): -1941.542338923