Molecule SMILES: N#CC1C2C(CN12)C#N
Rotational constants A, B, C (GHz): 3.96995, 1.09883, 1.01469
Dipole moment mu (Debye): 2.1976
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1137.53
Zero-point vibrational energy (Hartree): 0.101966
Internal energy at 0 K (Hartree): -395.699492
Internal energy at 298.15 K (Hartree): -395.691973
Enthalpy at 298.15 K (Hartree): -395.691029
Free energy at 298.15 K (Hartree): -395.731916
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1484.6310732081
Atomization energy at 298.15 K (kcal/mol): -1492.3563365071
Atomization enthalpy at 298.15 K (kcal/mol): -1500.0602645
Atomization free energy at 298.15 K (kcal/mol): -1388.4816341921