Molecule SMILES: CC(C)C12CC1OCC2
Rotational constants A, B, C (GHz): 3.03131, 1.22482, 1.04206
Dipole moment mu (Debye): 1.4882
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1266.9591
Zero-point vibrational energy (Hartree): 0.206015
Internal energy at 0 K (Hartree): -388.286818
Internal energy at 298.15 K (Hartree): -388.277634
Enthalpy at 298.15 K (Hartree): -388.276689
Free energy at 298.15 K (Hartree): -388.320584
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -2161.292225669
Atomization energy at 298.15 K (kcal/mol): -2175.9709161971
Atomization enthalpy at 298.15 K (kcal/mol): -2189.011180726
Atomization free energy at 298.15 K (kcal/mol): -2006.4838728421