Molecule SMILES: C1C2CC3(CC4OC34)N12
Rotational constants A, B, C (GHz): 3.94797, 1.3426, 1.32305
Dipole moment mu (Debye): 0.9661
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1020.0504
Zero-point vibrational energy (Hartree): 0.148254
Internal energy at 0 K (Hartree): -401.854887
Internal energy at 298.15 K (Hartree): -401.847836
Enthalpy at 298.15 K (Hartree): -401.846892
Free energy at 298.15 K (Hartree): -401.886226
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1742.3327042741
Atomization energy at 298.15 K (kcal/mol): -1753.9064802701
Atomization enthalpy at 298.15 K (kcal/mol): -1763.982392283
Atomization free energy at 298.15 K (kcal/mol): -1619.1206846151