Molecule SMILES: CC1CC(O)COC1C
Rotational constants A, B, C (GHz): 2.29771, 1.33823, 1.01149
Dipole moment mu (Debye): 0.2715
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1283.548
Zero-point vibrational energy (Hartree): 0.206121
Internal energy at 0 K (Hartree): -425.439655
Internal energy at 298.15 K (Hartree): -425.430145
Enthalpy at 298.15 K (Hartree): -425.429201
Free energy at 298.15 K (Hartree): -425.473209
Heat capacity at 298.15 K (cal/mol K): 37.165
Atomization energy at 0 K (kcal/mol): -2120.5229659391
Atomization energy at 298.15 K (kcal/mol): -2134.996461024
Atomization enthalpy at 298.15 K (kcal/mol): -2148.037353062
Atomization free energy at 298.15 K (kcal/mol): -1965.325557532