Molecule SMILES: CCC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.28613, 1.64798, 1.38175
Dipole moment mu (Debye): 1.4388
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 995.2896
Zero-point vibrational energy (Hartree): 0.177088
Internal energy at 0 K (Hartree): -348.959763
Internal energy at 298.15 K (Hartree): -348.951647
Enthalpy at 298.15 K (Hartree): -348.950703
Free energy at 298.15 K (Hartree): -348.992113
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1860.2529405361
Atomization energy at 298.15 K (kcal/mol): -1872.935524935
Atomization enthalpy at 298.15 K (kcal/mol): -1884.198056467
Atomization free energy at 298.15 K (kcal/mol): -1727.0541151421