Molecule SMILES: C1C2CC3C4CC3(O4)C12
Rotational constants A, B, C (GHz): 3.3985, 1.66161, 1.47626
Dipole moment mu (Debye): 2.0686
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 947.4757
Zero-point vibrational energy (Hartree): 0.161273
Internal energy at 0 K (Hartree): -385.7808
Internal energy at 298.15 K (Hartree): -385.774314
Enthalpy at 298.15 K (Hartree): -385.77337
Free energy at 298.15 K (Hartree): -385.811173
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1844.4466163351
Atomization energy at 298.15 K (kcal/mol): -1857.2641151691
Atomization enthalpy at 298.15 K (kcal/mol): -1867.933023187
Atomization free energy at 298.15 K (kcal/mol): -1714.2510490151