Molecule SMILES: CC1C2CC3CC3(O)C12
Rotational constants A, B, C (GHz): 2.42902, 1.7516, 1.37407
Dipole moment mu (Debye): 1.2246
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1041.3347
Zero-point vibrational energy (Hartree): 0.183373
Internal energy at 0 K (Hartree): -387.076594
Internal energy at 298.15 K (Hartree): -387.068208
Enthalpy at 298.15 K (Hartree): -387.067264
Free energy at 298.15 K (Hartree): -387.10896
Heat capacity at 298.15 K (cal/mol K): 33.678
Atomization energy at 0 K (kcal/mol): -2029.7173935671
Atomization energy at 298.15 K (kcal/mol): -2043.1197307891
Atomization enthalpy at 298.15 K (kcal/mol): -2054.974630817
Atomization free energy at 298.15 K (kcal/mol): -1887.4014899121