Molecule SMILES: CC1(C)OC2CCCC12
Rotational constants A, B, C (GHz): 2.84515, 1.43266, 1.26595
Dipole moment mu (Debye): 1.5509
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1141.0745
Zero-point vibrational energy (Hartree): 0.206647
Internal energy at 0 K (Hartree): -388.308539
Internal energy at 298.15 K (Hartree): -388.299852
Enthalpy at 298.15 K (Hartree): -388.298908
Free energy at 298.15 K (Hartree): -388.341182
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -2174.922348658
Atomization energy at 298.15 K (kcal/mol): -2189.912911159
Atomization enthalpy at 298.15 K (kcal/mol): -2202.953803197
Atomization free energy at 298.15 K (kcal/mol): -2019.409303224