Molecule SMILES: C1C2CC3OCC3C12
Rotational constants A, B, C (GHz): 3.60043, 2.31422, 1.90687
Dipole moment mu (Debye): 1.7408
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 771.36
Zero-point vibrational energy (Hartree): 0.156994
Internal energy at 0 K (Hartree): -347.783833
Internal energy at 298.15 K (Hartree): -347.777709
Enthalpy at 298.15 K (Hartree): -347.776765
Free energy at 298.15 K (Hartree): -347.813788
Heat capacity at 298.15 K (cal/mol K): 25.318
Atomization energy at 0 K (kcal/mol): -1750.1979020801
Atomization energy at 298.15 K (kcal/mol): -1762.3533789191
Atomization enthalpy at 298.15 K (kcal/mol): -1772.429918441
Atomization free energy at 298.15 K (kcal/mol): -1628.867154403