Molecule SMILES: CCC1CC11CC(C)O1
Rotational constants A, B, C (GHz): 3.75572, 0.86091, 0.80401
Dipole moment mu (Debye): 1.5333
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1576.4447
Zero-point vibrational energy (Hartree): 0.20401
Internal energy at 0 K (Hartree): -388.27166
Internal energy at 298.15 K (Hartree): -388.261762
Enthalpy at 298.15 K (Hartree): -388.260818
Free energy at 298.15 K (Hartree): -388.306896
Heat capacity at 298.15 K (cal/mol K): 37.093
Atomization energy at 0 K (kcal/mol): -2151.7804442471
Atomization energy at 298.15 K (kcal/mol): -2166.0110933491
Atomization enthalpy at 298.15 K (kcal/mol): -2179.051985387
Atomization free energy at 298.15 K (kcal/mol): -1997.8945296501