Molecule SMILES: CCC12OC3CC1(C)C23
Rotational constants A, B, C (GHz): 2.65709, 1.54146, 1.14855
Dipole moment mu (Debye): 1.6881
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1156.7672
Zero-point vibrational energy (Hartree): 0.181428
Internal energy at 0 K (Hartree): -387.038196
Internal energy at 298.15 K (Hartree): -387.02941
Enthalpy at 298.15 K (Hartree): -387.028466
Free energy at 298.15 K (Hartree): -387.071469
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -2005.6223029851
Atomization energy at 298.15 K (kcal/mol): -2018.773636607
Atomization enthalpy at 298.15 K (kcal/mol): -2030.628536635
Atomization free energy at 298.15 K (kcal/mol): -1863.875549993