Molecule SMILES: C1CC2(CC2)COC1
Rotational constants A, B, C (GHz): 3.671, 1.78761, 1.44824
Dipole moment mu (Debye): 1.2883
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 937.0436
Zero-point vibrational energy (Hartree): 0.179542
Internal energy at 0 K (Hartree): -349.003359
Internal energy at 298.15 K (Hartree): -348.996181
Enthalpy at 298.15 K (Hartree): -348.995237
Free energy at 298.15 K (Hartree): -349.034393
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1887.6098229
Atomization energy at 298.15 K (kcal/mol): -1900.881010741
Atomization enthalpy at 298.15 K (kcal/mol): -1912.143542273
Atomization free energy at 298.15 K (kcal/mol): -1753.5851956621