Molecule SMILES: CC1COC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.76872, 1.32818, 1.13969
Dipole moment mu (Debye): 1.544
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1217.0517
Zero-point vibrational energy (Hartree): 0.205566
Internal energy at 0 K (Hartree): -388.289656
Internal energy at 298.15 K (Hartree): -388.280319
Enthalpy at 298.15 K (Hartree): -388.279375
Free energy at 298.15 K (Hartree): -388.323407
Heat capacity at 298.15 K (cal/mol K): 36.213
Atomization energy at 0 K (kcal/mol): -2163.073096211
Atomization energy at 298.15 K (kcal/mol): -2177.655777862
Atomization enthalpy at 298.15 K (kcal/mol): -2190.6966699
Atomization free energy at 298.15 K (kcal/mol): -2008.255330749