Molecule SMILES: CC12OC3C4CC4C1C23
Rotational constants A, B, C (GHz): 3.41785, 1.6143, 1.54881
Dipole moment mu (Debye): 1.5719
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 956.2269
Zero-point vibrational energy (Hartree): 0.160677
Internal energy at 0 K (Hartree): -385.837903
Internal energy at 298.15 K (Hartree): -385.830972
Enthalpy at 298.15 K (Hartree): -385.830027
Free energy at 298.15 K (Hartree): -385.868725
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1880.279262762
Atomization energy at 298.15 K (kcal/mol): -1892.817520091
Atomization enthalpy at 298.15 K (kcal/mol): -1903.4858006
Atomization free energy at 298.15 K (kcal/mol): -1750.365446983