Molecule SMILES: CC12CC(C3CC13)C2O
Rotational constants A, B, C (GHz): 2.18328, 1.88465, 1.52587
Dipole moment mu (Debye): 1.4388
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1007.6607
Zero-point vibrational energy (Hartree): 0.184351
Internal energy at 0 K (Hartree): -387.057105
Internal energy at 298.15 K (Hartree): -387.049384
Enthalpy at 298.15 K (Hartree): -387.04844
Free energy at 298.15 K (Hartree): -387.088539
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -2017.487870666
Atomization energy at 298.15 K (kcal/mol): -2031.3075013731
Atomization enthalpy at 298.15 K (kcal/mol): -2043.162401401
Atomization free energy at 298.15 K (kcal/mol): -1874.5871286231