Molecule SMILES: CCC1(CCO1)C(C)C
Rotational constants A, B, C (GHz): 1.81531, 1.45591, 1.163
Dipole moment mu (Debye): 1.5113
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1290.2
Zero-point vibrational energy (Hartree): 0.227351
Internal energy at 0 K (Hartree): -389.485498
Internal energy at 298.15 K (Hartree): -389.474808
Enthalpy at 298.15 K (Hartree): -389.473864
Free energy at 298.15 K (Hartree): -389.521452
Heat capacity at 298.15 K (cal/mol K): 39.879
Atomization energy at 0 K (kcal/mol): -2285.6230938751
Atomization energy at 298.15 K (kcal/mol): -2301.1338613371
Atomization enthalpy at 298.15 K (kcal/mol): -2315.360745385
Atomization free energy at 298.15 K (kcal/mol): -2118.8167689681