Molecule SMILES: CC(C)CC(O)C1CC1
Rotational constants A, B, C (GHz): 3.02773, 0.77542, 0.74079
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 89.52
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1730.2988
Zero-point vibrational energy (Hartree): 0.226774
Internal energy at 0 K (Hartree): -389.485837
Internal energy at 298.15 K (Hartree): -389.474715
Enthalpy at 298.15 K (Hartree): -389.473771
Free energy at 298.15 K (Hartree): -389.522766
Heat capacity at 298.15 K (cal/mol K): 41.013
Atomization energy at 0 K (kcal/mol): -2285.8358194261
Atomization energy at 298.15 K (kcal/mol): -2301.0755030001
Atomization enthalpy at 298.15 K (kcal/mol): -2315.302387048
Atomization free energy at 298.15 K (kcal/mol): -2119.641315794