Molecule SMILES: C1N2CC3C4OCC12C34
Rotational constants A, B, C (GHz): 2.7778, 2.22384, 1.66582
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 859.9465
Zero-point vibrational energy (Hartree): 0.150893
Internal energy at 0 K (Hartree): -401.893353
Internal energy at 298.15 K (Hartree): -401.887114
Enthalpy at 298.15 K (Hartree): -401.88617
Free energy at 298.15 K (Hartree): -401.923561
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1766.470465468
Atomization energy at 298.15 K (kcal/mol): -1778.553778772
Atomization enthalpy at 298.15 K (kcal/mol): -1788.629690785
Atomization free energy at 298.15 K (kcal/mol): -1642.54873313