Molecule SMILES: N#CC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 6.25785, 1.77022, 1.69841
Dipole moment mu (Debye): 4.9509
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 743.5038
Zero-point vibrational energy (Hartree): 0.084475
Internal energy at 0 K (Hartree): -340.265514
Internal energy at 298.15 K (Hartree): -340.259869
Enthalpy at 298.15 K (Hartree): -340.258925
Free energy at 298.15 K (Hartree): -340.295198
Heat capacity at 298.15 K (cal/mol K): 21.909
Atomization energy at 0 K (kcal/mol): -1265.100814612
Atomization energy at 298.15 K (kcal/mol): -1272.224924289
Atomization enthalpy at 298.15 K (kcal/mol): -1278.743487781
Atomization free energy at 298.15 K (kcal/mol): -1183.352707146