Molecule SMILES: CC(C)OC1(C)CC1O
Rotational constants A, B, C (GHz): 2.28974, 1.29046, 0.94746
Dipole moment mu (Debye): 1.7115
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1348.2431
Zero-point vibrational energy (Hartree): 0.202193
Internal energy at 0 K (Hartree): -425.407945
Internal energy at 298.15 K (Hartree): -425.39728
Enthalpy at 298.15 K (Hartree): -425.396336
Free energy at 298.15 K (Hartree): -425.443248
Heat capacity at 298.15 K (cal/mol K): 40.334
Atomization energy at 0 K (kcal/mol): -2100.6246555491
Atomization energy at 298.15 K (kcal/mol): -2114.3733777391
Atomization enthalpy at 298.15 K (kcal/mol): -2127.414269777
Atomization free energy at 298.15 K (kcal/mol): -1946.524760383