Molecule SMILES: CCC1(CC1)C(C)OC
Rotational constants A, B, C (GHz): 2.15827, 1.17953, 0.99455
Dipole moment mu (Debye): 1.1674
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1405.7564
Zero-point vibrational energy (Hartree): 0.226666
Internal energy at 0 K (Hartree): -389.476365
Internal energy at 298.15 K (Hartree): -389.46533
Enthalpy at 298.15 K (Hartree): -389.464386
Free energy at 298.15 K (Hartree): -389.512579
Heat capacity at 298.15 K (cal/mol K): 40.747
Atomization energy at 0 K (kcal/mol): -2279.8920541781
Atomization energy at 298.15 K (kcal/mol): -2295.1863310351
Atomization enthalpy at 298.15 K (kcal/mol): -2309.413215083
Atomization free energy at 298.15 K (kcal/mol): -2113.2488816111