Molecule SMILES: CCC1OC1(CC)CC
Rotational constants A, B, C (GHz): 2.48318, 1.01805, 0.84313
Dipole moment mu (Debye): 1.5967
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1552.1964
Zero-point vibrational energy (Hartree): 0.226463
Internal energy at 0 K (Hartree): -389.491082
Internal energy at 298.15 K (Hartree): -389.479864
Enthalpy at 298.15 K (Hartree): -389.47892
Free energy at 298.15 K (Hartree): -389.527835
Heat capacity at 298.15 K (cal/mol K): 40.881
Atomization energy at 0 K (kcal/mol): -2289.1271041311
Atomization energy at 298.15 K (kcal/mol): -2304.3065468411
Atomization enthalpy at 298.15 K (kcal/mol): -2318.533430889
Atomization free energy at 298.15 K (kcal/mol): -2122.822158915