Molecule SMILES: C1C2CC3(CC4OC34)C12
Rotational constants A, B, C (GHz): 3.93652, 1.28517, 1.2672
Dipole moment mu (Debye): 1.9808
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1066.4531
Zero-point vibrational energy (Hartree): 0.159935
Internal energy at 0 K (Hartree): -385.815141
Internal energy at 298.15 K (Hartree): -385.807936
Enthalpy at 298.15 K (Hartree): -385.806992
Free energy at 298.15 K (Hartree): -385.84668
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1865.995902904
Atomization energy at 298.15 K (kcal/mol): -1878.3622227671
Atomization enthalpy at 298.15 K (kcal/mol): -1889.031130785
Atomization free energy at 298.15 K (kcal/mol): -1736.5320110781