Molecule SMILES: CCC(C)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.37673, 0.77803, 0.68659
Dipole moment mu (Debye): 1.3258
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1748.5324
Zero-point vibrational energy (Hartree): 0.22758
Internal energy at 0 K (Hartree): -389.489679
Internal energy at 298.15 K (Hartree): -389.478975
Enthalpy at 298.15 K (Hartree): -389.478031
Free energy at 298.15 K (Hartree): -389.52568
Heat capacity at 298.15 K (cal/mol K): 40.02
Atomization energy at 0 K (kcal/mol): -2288.2467090041
Atomization energy at 298.15 K (kcal/mol): -2303.7486913401
Atomization enthalpy at 298.15 K (kcal/mol): -2317.975575388
Atomization free energy at 298.15 K (kcal/mol): -2121.4698770201