Molecule SMILES: CC1CCCC2OCC12
Rotational constants A, B, C (GHz): 2.16224, 1.72016, 1.10017
Dipole moment mu (Debye): 1.9138
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1183.8341
Zero-point vibrational energy (Hartree): 0.20843
Internal energy at 0 K (Hartree): -388.294704
Internal energy at 298.15 K (Hartree): -388.286322
Enthalpy at 298.15 K (Hartree): -388.285378
Free energy at 298.15 K (Hartree): -388.327501
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -2166.2407616431
Atomization energy at 298.15 K (kcal/mol): -2181.4227143891
Atomization enthalpy at 298.15 K (kcal/mol): -2194.463606427
Atomization free energy at 298.15 K (kcal/mol): -2010.8243525951