Molecule SMILES: N#CC12C3C4C(CC14)N23
Rotational constants A, B, C (GHz): 3.91697, 1.55149, 1.40176
Dipole moment mu (Debye): 5.2214
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 919.0703
Zero-point vibrational energy (Hartree): 0.114746
Internal energy at 0 K (Hartree): -379.594074
Internal energy at 298.15 K (Hartree): -379.587874
Enthalpy at 298.15 K (Hartree): -379.58693
Free energy at 298.15 K (Hartree): -379.624618
Heat capacity at 298.15 K (cal/mol K): 25.168
Atomization energy at 0 K (kcal/mol): -1567.08450079
Atomization energy at 298.15 K (kcal/mol): -1576.5266287131
Atomization enthalpy at 298.15 K (kcal/mol): -1584.823552711
Atomization free energy at 298.15 K (kcal/mol): -1463.377970887