Molecule SMILES: CC12CC1OCCCC2
Rotational constants A, B, C (GHz): 2.37688, 1.57378, 1.17583
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1166.7734
Zero-point vibrational energy (Hartree): 0.207408
Internal energy at 0 K (Hartree): -388.291153
Internal energy at 298.15 K (Hartree): -388.282614
Enthalpy at 298.15 K (Hartree): -388.28167
Free energy at 298.15 K (Hartree): -388.323594
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -2164.0124771841
Atomization energy at 298.15 K (kcal/mol): -2179.0959110171
Atomization enthalpy at 298.15 K (kcal/mol): -2192.136803055
Atomization free energy at 298.15 K (kcal/mol): -2008.3726749321