Molecule SMILES: CC(C)C1(C)OCC1O
Rotational constants A, B, C (GHz): 2.07294, 1.45277, 1.19998
Dipole moment mu (Debye): 2.3254
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1211.1628
Zero-point vibrational energy (Hartree): 0.20286
Internal energy at 0 K (Hartree): -425.416073
Internal energy at 298.15 K (Hartree): -425.405405
Enthalpy at 298.15 K (Hartree): -425.404461
Free energy at 298.15 K (Hartree): -425.451402
Heat capacity at 298.15 K (cal/mol K): 39.64
Atomization energy at 0 K (kcal/mol): -2105.7250487011
Atomization energy at 298.15 K (kcal/mol): -2119.471888364
Atomization enthalpy at 298.15 K (kcal/mol): -2132.5127804021
Atomization free energy at 298.15 K (kcal/mol): -1951.641468769