Molecule SMILES: N#CC12CC3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.83505, 1.63168, 1.42286
Dipole moment mu (Debye): 5.1159
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 899.7636
Zero-point vibrational energy (Hartree): 0.114642
Internal energy at 0 K (Hartree): -379.593123
Internal energy at 298.15 K (Hartree): -379.586922
Enthalpy at 298.15 K (Hartree): -379.585978
Free energy at 298.15 K (Hartree): -379.623607
Heat capacity at 298.15 K (cal/mol K): 25.27
Atomization energy at 0 K (kcal/mol): -1566.487739731
Atomization energy at 298.15 K (kcal/mol): -1575.9292401451
Atomization enthalpy at 298.15 K (kcal/mol): -1584.226164143
Atomization free energy at 298.15 K (kcal/mol): -1462.743559288