Molecule SMILES: CC12CC1C1(CO1)C2
Rotational constants A, B, C (GHz): 4.74187, 1.54393, 1.40856
Dipole moment mu (Debye): 2.1493
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 945.2799
Zero-point vibrational energy (Hartree): 0.15322
Internal energy at 0 K (Hartree): -347.758669
Internal energy at 298.15 K (Hartree): -347.751267
Enthalpy at 298.15 K (Hartree): -347.750323
Free energy at 298.15 K (Hartree): -347.789963
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1734.407265604
Atomization energy at 298.15 K (kcal/mol): -1745.7607859411
Atomization enthalpy at 298.15 K (kcal/mol): -1755.837325463
Atomization free energy at 298.15 K (kcal/mol): -1613.9167524781