Molecule SMILES: CCC1C2OC(C)C12C
Rotational constants A, B, C (GHz): 2.17616, 1.27704, 1.08319
Dipole moment mu (Debye): 1.6443
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1315.8355
Zero-point vibrational energy (Hartree): 0.204071
Internal energy at 0 K (Hartree): -388.261378
Internal energy at 298.15 K (Hartree): -388.251398
Enthalpy at 298.15 K (Hartree): -388.250454
Free energy at 298.15 K (Hartree): -388.295882
Heat capacity at 298.15 K (cal/mol K): 37.541
Atomization energy at 0 K (kcal/mol): -2145.328396709
Atomization energy at 298.15 K (kcal/mol): -2159.5075900731
Atomization enthalpy at 298.15 K (kcal/mol): -2172.548482111
Atomization free energy at 298.15 K (kcal/mol): -1990.983145524