Molecule SMILES: C1C2OC34CC(C3)C4C12
Rotational constants A, B, C (GHz): 3.56631, 1.67482, 1.53956
Dipole moment mu (Debye): 1.2322
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 931.125
Zero-point vibrational energy (Hartree): 0.162226
Internal energy at 0 K (Hartree): -385.791066
Internal energy at 298.15 K (Hartree): -385.784818
Enthalpy at 298.15 K (Hartree): -385.783874
Free energy at 298.15 K (Hartree): -385.82117
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1850.8886237291
Atomization energy at 298.15 K (kcal/mol): -1863.855469705
Atomization enthalpy at 298.15 K (kcal/mol): -1874.524377723
Atomization free energy at 298.15 K (kcal/mol): -1720.524256488