Molecule SMILES: N#CC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 6.0673, 1.79283, 1.72119
Dipole moment mu (Debye): 4.9957
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 738.2044
Zero-point vibrational energy (Hartree): 0.084505
Internal energy at 0 K (Hartree): -340.266386
Internal energy at 298.15 K (Hartree): -340.260745
Enthalpy at 298.15 K (Hartree): -340.259801
Free energy at 298.15 K (Hartree): -340.296077
Heat capacity at 298.15 K (cal/mol K): 21.866
Atomization energy at 0 K (kcal/mol): -1265.64800246
Atomization energy at 298.15 K (kcal/mol): -1272.774622173
Atomization enthalpy at 298.15 K (kcal/mol): -1279.293185665
Atomization free energy at 298.15 K (kcal/mol): -1183.904287557