Molecule SMILES: C1OC2C3C4CCC12N34
Rotational constants A, B, C (GHz): 3.38522, 1.87113, 1.52885
Dipole moment mu (Debye): 2.5745
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 896.253
Zero-point vibrational energy (Hartree): 0.150795
Internal energy at 0 K (Hartree): -401.888006
Internal energy at 298.15 K (Hartree): -401.881664
Enthalpy at 298.15 K (Hartree): -401.88072
Free energy at 298.15 K (Hartree): -401.918392
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1763.1151748451
Atomization energy at 298.15 K (kcal/mol): -1775.1338547221
Atomization enthalpy at 298.15 K (kcal/mol): -1785.209766735
Atomization free energy at 298.15 K (kcal/mol): -1639.305139109