Molecule SMILES: CCC1(C)OCC2CC12
Rotational constants A, B, C (GHz): 2.75354, 1.31351, 1.24348
Dipole moment mu (Debye): 1.412
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1185.6311
Zero-point vibrational energy (Hartree): 0.205876
Internal energy at 0 K (Hartree): -388.297054
Internal energy at 298.15 K (Hartree): -388.287959
Enthalpy at 298.15 K (Hartree): -388.287015
Free energy at 298.15 K (Hartree): -388.330307
Heat capacity at 298.15 K (cal/mol K): 35.932
Atomization energy at 0 K (kcal/mol): -2167.7154077931
Atomization energy at 298.15 K (kcal/mol): -2182.4499466221
Atomization enthalpy at 298.15 K (kcal/mol): -2195.49083866
Atomization free energy at 298.15 K (kcal/mol): -2012.585142849