Molecule SMILES: CC12CCC1C1C(O)C21
Rotational constants A, B, C (GHz): 2.5352, 1.67, 1.40887
Dipole moment mu (Debye): 1.3805
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1040.868
Zero-point vibrational energy (Hartree): 0.182818
Internal energy at 0 K (Hartree): -387.031837
Internal energy at 298.15 K (Hartree): -387.023643
Enthalpy at 298.15 K (Hartree): -387.022699
Free energy at 298.15 K (Hartree): -387.063765
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -2001.6319732541
Atomization energy at 298.15 K (kcal/mol): -2015.1547922041
Atomization enthalpy at 298.15 K (kcal/mol): -2027.009692232
Atomization free energy at 298.15 K (kcal/mol): -1859.0412206571