Molecule SMILES: C1C2CC3CC12CCO3
Rotational constants A, B, C (GHz): 2.55955, 1.98542, 1.56537
Dipole moment mu (Debye): 1.1791
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 950.8204
Zero-point vibrational energy (Hartree): 0.186565
Internal energy at 0 K (Hartree): -387.072717
Internal energy at 298.15 K (Hartree): -387.065868
Enthalpy at 298.15 K (Hartree): -387.064924
Free energy at 298.15 K (Hartree): -387.103353
Heat capacity at 298.15 K (cal/mol K): 29.726
Atomization energy at 0 K (kcal/mol): -2027.2845411741
Atomization energy at 298.15 K (kcal/mol): -2041.6513597291
Atomization enthalpy at 298.15 K (kcal/mol): -2053.506259757
Atomization free energy at 298.15 K (kcal/mol): -1883.8830469491