Molecule SMILES: CC1CC(O)C(C)C1O
Rotational constants A, B, C (GHz): 2.37631, 1.37945, 1.09787
Dipole moment mu (Debye): 2.3198
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1237.122
Zero-point vibrational energy (Hartree): 0.205051
Internal energy at 0 K (Hartree): -425.440713
Internal energy at 298.15 K (Hartree): -425.430553
Enthalpy at 298.15 K (Hartree): -425.429609
Free energy at 298.15 K (Hartree): -425.475413
Heat capacity at 298.15 K (cal/mol K): 38.588
Atomization energy at 0 K (kcal/mol): -2121.1868704611
Atomization energy at 298.15 K (kcal/mol): -2135.252484696
Atomization enthalpy at 298.15 K (kcal/mol): -2148.2933767341
Atomization free energy at 298.15 K (kcal/mol): -1966.708587368