Molecule SMILES: CCC1(C)C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.07521, 1.33963, 1.12527
Dipole moment mu (Debye): 2.1508
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1266.6671
Zero-point vibrational energy (Hartree): 0.201807
Internal energy at 0 K (Hartree): -425.413368
Internal energy at 298.15 K (Hartree): -425.402083
Enthalpy at 298.15 K (Hartree): -425.401139
Free energy at 298.15 K (Hartree): -425.448918
Heat capacity at 298.15 K (cal/mol K): 41.987
Atomization energy at 0 K (kcal/mol): -2104.0276368561
Atomization energy at 298.15 K (kcal/mol): -2117.3873034661
Atomization enthalpy at 298.15 K (kcal/mol): -2130.428195504
Atomization free energy at 298.15 K (kcal/mol): -1950.082736413