Molecule SMILES: C1C2CCC3(COC3)N12
Rotational constants A, B, C (GHz): 3.35151, 1.38639, 1.2369
Dipole moment mu (Debye): 2.8476
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1078.4462
Zero-point vibrational energy (Hartree): 0.173036
Internal energy at 0 K (Hartree): -403.108428
Internal energy at 298.15 K (Hartree): -403.100838
Enthalpy at 298.15 K (Hartree): -403.099894
Free energy at 298.15 K (Hartree): -403.140827
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1901.0893437291
Atomization energy at 298.15 K (kcal/mol): -1914.1019978621
Atomization enthalpy at 298.15 K (kcal/mol): -1925.363901885
Atomization free energy at 298.15 K (kcal/mol): -1765.1715218381