Molecule SMILES: C1CC2(C1)CCOCC2
Rotational constants A, B, C (GHz): 3.21175, 1.23108, 1.11174
Dipole moment mu (Debye): 1.2909
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1211.6071
Zero-point vibrational energy (Hartree): 0.208484
Internal energy at 0 K (Hartree): -388.293423
Internal energy at 298.15 K (Hartree): -388.285282
Enthalpy at 298.15 K (Hartree): -388.284338
Free energy at 298.15 K (Hartree): -388.325882
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -2165.4369226141
Atomization energy at 298.15 K (kcal/mol): -2180.7701050291
Atomization enthalpy at 298.15 K (kcal/mol): -2193.810997067
Atomization free energy at 298.15 K (kcal/mol): -2009.8084155241