Molecule SMILES: C1CC2(C1)CCOC2
Rotational constants A, B, C (GHz): 4.22415, 1.57578, 1.48103
Dipole moment mu (Debye): 1.5721
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 948.2687
Zero-point vibrational energy (Hartree): 0.179068
Internal energy at 0 K (Hartree): -348.999261
Internal energy at 298.15 K (Hartree): -348.991724
Enthalpy at 298.15 K (Hartree): -348.99078
Free energy at 298.15 K (Hartree): -349.0318
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1885.038291018
Atomization energy at 298.15 K (kcal/mol): -1898.084203128
Atomization enthalpy at 298.15 K (kcal/mol): -1909.34673466
Atomization free energy at 298.15 K (kcal/mol): -1751.958064825