Molecule SMILES: CC1(COC1)C1CCO1
Rotational constants A, B, C (GHz): 2.78459, 1.31767, 1.11784
Dipole moment mu (Debye): 3.1758
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1183.7311
Zero-point vibrational energy (Hartree): 0.182289
Internal energy at 0 K (Hartree): -424.185095
Internal energy at 298.15 K (Hartree): -424.176128
Enthalpy at 298.15 K (Hartree): -424.175184
Free energy at 298.15 K (Hartree): -424.219308
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1961.1268948131
Atomization energy at 298.15 K (kcal/mol): -1974.164021797
Atomization enthalpy at 298.15 K (kcal/mol): -1986.018921825
Atomization free energy at 298.15 K (kcal/mol): -1819.713976609