Molecule SMILES: CCC12CC(C1)CCO2
Rotational constants A, B, C (GHz): 2.96382, 1.38249, 1.19162
Dipole moment mu (Debye): 1.2239
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1172.3819
Zero-point vibrational energy (Hartree): 0.207524
Internal energy at 0 K (Hartree): -388.290755
Internal energy at 298.15 K (Hartree): -388.2823
Enthalpy at 298.15 K (Hartree): -388.281356
Free energy at 298.15 K (Hartree): -388.323418
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -2163.7627286021
Atomization energy at 298.15 K (kcal/mol): -2178.8988731911
Atomization enthalpy at 298.15 K (kcal/mol): -2191.939765229
Atomization free energy at 298.15 K (kcal/mol): -2008.2622333481