Molecule SMILES: N#CC12CC3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.89106, 1.62652, 1.41888
Dipole moment mu (Debye): 4.9317
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 900.3226
Zero-point vibrational energy (Hartree): 0.114705
Internal energy at 0 K (Hartree): -379.589763
Internal energy at 298.15 K (Hartree): -379.583557
Enthalpy at 298.15 K (Hartree): -379.582613
Free energy at 298.15 K (Hartree): -379.620254
Heat capacity at 298.15 K (cal/mol K): 25.29
Atomization energy at 0 K (kcal/mol): -1564.379309491
Atomization energy at 298.15 K (kcal/mol): -1573.81767236
Atomization enthalpy at 298.15 K (kcal/mol): -1582.114596358
Atomization free energy at 298.15 K (kcal/mol): -1460.639521611