Molecule SMILES: CC1OC2(C)CCC12
Rotational constants A, B, C (GHz): 3.21863, 1.97721, 1.54329
Dipole moment mu (Debye): 1.5145
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 924.7188
Zero-point vibrational energy (Hartree): 0.176493
Internal energy at 0 K (Hartree): -348.987775
Internal energy at 298.15 K (Hartree): -348.979719
Enthalpy at 298.15 K (Hartree): -348.978775
Free energy at 298.15 K (Hartree): -349.019897
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1877.830722644
Atomization energy at 298.15 K (kcal/mol): -1890.550957583
Atomization enthalpy at 298.15 K (kcal/mol): -1901.813489115
Atomization free energy at 298.15 K (kcal/mol): -1744.488825198