Molecule SMILES: CC(C)(C)CC1CO1
Rotational constants A, B, C (GHz): 3.67768, 1.20028, 1.17266
Dipole moment mu (Debye): 1.6563
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1176.5515
Zero-point vibrational energy (Hartree): 0.19781
Internal energy at 0 K (Hartree): -350.194138
Internal energy at 298.15 K (Hartree): -350.184547
Enthalpy at 298.15 K (Hartree): -350.183603
Free energy at 298.15 K (Hartree): -350.228285
Heat capacity at 298.15 K (cal/mol K): 35.825
Atomization energy at 0 K (kcal/mol): -2006.9827424971
Atomization energy at 298.15 K (kcal/mol): -2020.5168566091
Atomization enthalpy at 298.15 K (kcal/mol): -2032.965380151
Atomization free energy at 298.15 K (kcal/mol): -1861.5405890041