Molecule SMILES: N#CC12CC3C1C1C2N31
Rotational constants A, B, C (GHz): 3.88692, 1.58929, 1.39997
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 908.0323
Zero-point vibrational energy (Hartree): 0.114785
Internal energy at 0 K (Hartree): -379.594952
Internal energy at 298.15 K (Hartree): -379.58875
Enthalpy at 298.15 K (Hartree): -379.587806
Free energy at 298.15 K (Hartree): -379.625466
Heat capacity at 298.15 K (cal/mol K): 25.216
Atomization energy at 0 K (kcal/mol): -1567.635453692
Atomization energy at 298.15 K (kcal/mol): -1577.0763265971
Atomization enthalpy at 298.15 K (kcal/mol): -1585.373250595
Atomization free energy at 298.15 K (kcal/mol): -1463.9100985191