Molecule SMILES: CC1(C(C(O1)(C)C)O)C
Rotational constants A, B, C (GHz): 2.13927, 1.44664, 1.23235
Dipole moment mu (Debye): 0.4475
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1203.9572
Zero-point vibrational energy (Hartree): 0.201787
Internal energy at 0 K (Hartree): -425.432338
Internal energy at 298.15 K (Hartree): -425.421593
Enthalpy at 298.15 K (Hartree): -425.420649
Free energy at 298.15 K (Hartree): -425.466981
Heat capacity at 298.15 K (cal/mol K): 40.913
Atomization energy at 0 K (kcal/mol): -2115.9314825861
Atomization energy at 298.15 K (kcal/mol): -2129.630004056
Atomization enthalpy at 298.15 K (kcal/mol): -2142.670896094
Atomization free energy at 298.15 K (kcal/mol): -1961.41743148