Molecule SMILES: CC(C)C(O)C1CC1C
Rotational constants A, B, C (GHz): 2.73132, 0.94974, 0.87041
Dipole moment mu (Debye): 1.4561
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1531.6724
Zero-point vibrational energy (Hartree): 0.226617
Internal energy at 0 K (Hartree): -389.486391
Internal energy at 298.15 K (Hartree): -389.475089
Enthalpy at 298.15 K (Hartree): -389.474144
Free energy at 298.15 K (Hartree): -389.523009
Heat capacity at 298.15 K (cal/mol K): 41.66
Atomization energy at 0 K (kcal/mol): -2286.1834594121
Atomization energy at 298.15 K (kcal/mol): -2301.3101913661
Atomization enthalpy at 298.15 K (kcal/mol): -2315.536447905
Atomization free energy at 298.15 K (kcal/mol): -2119.793800481