Molecule SMILES: C1C2CC34CC3(CO4)C12
Rotational constants A, B, C (GHz): 3.30856, 1.66649, 1.55419
Dipole moment mu (Debye): 1.7676
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 936.8872
Zero-point vibrational energy (Hartree): 0.161481
Internal energy at 0 K (Hartree): -385.822218
Internal energy at 298.15 K (Hartree): -385.815492
Enthalpy at 298.15 K (Hartree): -385.814548
Free energy at 298.15 K (Hartree): -385.852805
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1870.4367840971
Atomization energy at 298.15 K (kcal/mol): -1883.1036807711
Atomization enthalpy at 298.15 K (kcal/mol): -1893.772588789
Atomization free energy at 298.15 K (kcal/mol): -1740.3755037031