Molecule SMILES: CCC1(CC)C2CC1O2
Rotational constants A, B, C (GHz): 1.91191, 1.69737, 1.10947
Dipole moment mu (Debye): 1.8626
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1225.0312
Zero-point vibrational energy (Hartree): 0.204715
Internal energy at 0 K (Hartree): -388.222279
Internal energy at 298.15 K (Hartree): -388.21286
Enthalpy at 298.15 K (Hartree): -388.211916
Free energy at 298.15 K (Hartree): -388.256556
Heat capacity at 298.15 K (cal/mol K): 36.251
Atomization energy at 0 K (kcal/mol): -2120.7934223181
Atomization energy at 298.15 K (kcal/mol): -2135.3246482311
Atomization enthalpy at 298.15 K (kcal/mol): -2148.365540269
Atomization free energy at 298.15 K (kcal/mol): -1966.3057265901