Molecule SMILES: CCC1CC(C)(O)C1
Rotational constants A, B, C (GHz): 4.29551, 1.08228, 1.06887
Dipole moment mu (Debye): 1.3578
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1254.3144
Zero-point vibrational energy (Hartree): 0.198639
Internal energy at 0 K (Hartree): -350.208239
Internal energy at 298.15 K (Hartree): -350.198898
Enthalpy at 298.15 K (Hartree): -350.197953
Free energy at 298.15 K (Hartree): -350.241832
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -2015.831246906
Atomization energy at 298.15 K (kcal/mol): -2029.5222382681
Atomization enthalpy at 298.15 K (kcal/mol): -2041.970134301
Atomization free energy at 298.15 K (kcal/mol): -1870.041453427