Molecule SMILES: CC12CCC3CC3C1O2
Rotational constants A, B, C (GHz): 3.11258, 1.51877, 1.22723
Dipole moment mu (Debye): 1.7626
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1094.2532
Zero-point vibrational energy (Hartree): 0.184117
Internal energy at 0 K (Hartree): -387.086051
Internal energy at 298.15 K (Hartree): -387.078135
Enthalpy at 298.15 K (Hartree): -387.077191
Free energy at 298.15 K (Hartree): -387.117893
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -2035.6517461801
Atomization energy at 298.15 K (kcal/mol): -2049.3490126321
Atomization enthalpy at 298.15 K (kcal/mol): -2061.20391266
Atomization free energy at 298.15 K (kcal/mol): -1893.0070278091