Molecule SMILES: CC1(C)CC2CC(C1)O2
Rotational constants A, B, C (GHz): 2.75945, 1.39777, 1.38403
Dipole moment mu (Debye): 1.6005
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1111.77
Zero-point vibrational energy (Hartree): 0.207349
Internal energy at 0 K (Hartree): -388.290587
Internal energy at 298.15 K (Hartree): -388.282233
Enthalpy at 298.15 K (Hartree): -388.281289
Free energy at 298.15 K (Hartree): -388.322969
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -2163.6573070901
Atomization energy at 298.15 K (kcal/mol): -2178.8568300881
Atomization enthalpy at 298.15 K (kcal/mol): -2191.897722126
Atomization free energy at 298.15 K (kcal/mol): -2007.9804818071