Molecule SMILES: CC12CC3C4OC(C13)C24
Rotational constants A, B, C (GHz): 3.35639, 1.83824, 1.54351
Dipole moment mu (Debye): 1.8532
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 915.7705
Zero-point vibrational energy (Hartree): 0.161512
Internal energy at 0 K (Hartree): -385.837688
Internal energy at 298.15 K (Hartree): -385.831204
Enthalpy at 298.15 K (Hartree): -385.830259
Free energy at 298.15 K (Hartree): -385.86808
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1880.1443483271
Atomization energy at 298.15 K (kcal/mol): -1892.9631021791
Atomization enthalpy at 298.15 K (kcal/mol): -1903.631382688
Atomization free energy at 298.15 K (kcal/mol): -1749.9607036781