Molecule SMILES: C1C2CC34CC3(OC4)C12
Rotational constants A, B, C (GHz): 3.22711, 1.69227, 1.56482
Dipole moment mu (Debye): 1.7806
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 935.3865
Zero-point vibrational energy (Hartree): 0.16138
Internal energy at 0 K (Hartree): -385.821575
Internal energy at 298.15 K (Hartree): -385.814834
Enthalpy at 298.15 K (Hartree): -385.81389
Free energy at 298.15 K (Hartree): -385.852191
Heat capacity at 298.15 K (cal/mol K): 28.763
Atomization energy at 0 K (kcal/mol): -1870.0332958101
Atomization energy at 298.15 K (kcal/mol): -1882.6907798491
Atomization enthalpy at 298.15 K (kcal/mol): -1893.359687867
Atomization free energy at 298.15 K (kcal/mol): -1739.9902131771