Molecule SMILES: C1CCC(C1)(CCO)O
Rotational constants A, B, C (GHz): 3.43381, 0.8632, 0.84681
Dipole moment mu (Debye): 2.0943
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1500.718
Zero-point vibrational energy (Hartree): 0.205709
Internal energy at 0 K (Hartree): -425.43752
Internal energy at 298.15 K (Hartree): -425.427493
Enthalpy at 298.15 K (Hartree): -425.426548
Free energy at 298.15 K (Hartree): -425.472863
Heat capacity at 298.15 K (cal/mol K): 37.551
Atomization energy at 0 K (kcal/mol): -2119.1832342241
Atomization energy at 298.15 K (kcal/mol): -2133.332307156
Atomization enthalpy at 298.15 K (kcal/mol): -2146.372571685
Atomization free energy at 298.15 K (kcal/mol): -1965.108439418