Molecule SMILES: CC1(CC1)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.3956, 1.47253, 1.29098
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1151.7021
Zero-point vibrational energy (Hartree): 0.204619
Internal energy at 0 K (Hartree): -388.271203
Internal energy at 298.15 K (Hartree): -388.261676
Enthalpy at 298.15 K (Hartree): -388.260732
Free energy at 298.15 K (Hartree): -388.305107
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -2151.4936726341
Atomization energy at 298.15 K (kcal/mol): -2165.9571275751
Atomization enthalpy at 298.15 K (kcal/mol): -2178.998019613
Atomization free energy at 298.15 K (kcal/mol): -1996.7719160491