Molecule SMILES: CC12CC(O1)C1CCC21
Rotational constants A, B, C (GHz): 2.80454, 1.81921, 1.43339
Dipole moment mu (Debye): 1.5686
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 998.9712
Zero-point vibrational energy (Hartree): 0.184297
Internal energy at 0 K (Hartree): -387.069132
Internal energy at 298.15 K (Hartree): -387.061662
Enthalpy at 298.15 K (Hartree): -387.060718
Free energy at 298.15 K (Hartree): -387.100538
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -2025.0349214091
Atomization energy at 298.15 K (kcal/mol): -2039.0120568751
Atomization enthalpy at 298.15 K (kcal/mol): -2050.866956903
Atomization free energy at 298.15 K (kcal/mol): -1882.116609114