Molecule SMILES: CC1CC2OCCCC12
Rotational constants A, B, C (GHz): 2.39956, 1.58946, 1.33855
Dipole moment mu (Debye): 1.2556
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1108.6431
Zero-point vibrational energy (Hartree): 0.208361
Internal energy at 0 K (Hartree): -388.293342
Internal energy at 298.15 K (Hartree): -388.285114
Enthalpy at 298.15 K (Hartree): -388.28417
Free energy at 298.15 K (Hartree): -388.325688
Heat capacity at 298.15 K (cal/mol K): 33.347
Atomization energy at 0 K (kcal/mol): -2165.386094385
Atomization energy at 298.15 K (kcal/mol): -2180.6646835171
Atomization enthalpy at 298.15 K (kcal/mol): -2193.705575555
Atomization free energy at 298.15 K (kcal/mol): -2009.6866787781