Molecule SMILES: CC1(O)CC(C)(CO)C1
Rotational constants A, B, C (GHz): 2.69333, 1.10396, 0.94832
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1355.5331
Zero-point vibrational energy (Hartree): 0.202816
Internal energy at 0 K (Hartree): -425.419708
Internal energy at 298.15 K (Hartree): -425.409184
Enthalpy at 298.15 K (Hartree): -425.40824
Free energy at 298.15 K (Hartree): -425.45498
Heat capacity at 298.15 K (cal/mol K): 40.193
Atomization energy at 0 K (kcal/mol): -2108.0060439161
Atomization energy at 298.15 K (kcal/mol): -2121.843244875
Atomization enthalpy at 298.15 K (kcal/mol): -2134.884136913
Atomization free energy at 298.15 K (kcal/mol): -1953.8866959711