Molecule SMILES: C1CC11CC2CC1O2
Rotational constants A, B, C (GHz): 4.23338, 1.84866, 1.82324
Dipole moment mu (Debye): 1.6408
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 819.7549
Zero-point vibrational energy (Hartree): 0.155808
Internal energy at 0 K (Hartree): -347.766282
Internal energy at 298.15 K (Hartree): -347.759923
Enthalpy at 298.15 K (Hartree): -347.758978
Free energy at 298.15 K (Hartree): -347.796474
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1739.184491621
Atomization energy at 298.15 K (kcal/mol): -1751.1925038451
Atomization enthalpy at 298.15 K (kcal/mol): -1761.268415858
Atomization free energy at 298.15 K (kcal/mol): -1618.002463577