Molecule SMILES: N#CC1C2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.20822, 1.93385, 1.28181
Dipole moment mu (Debye): 6.237
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 965.0694
Zero-point vibrational energy (Hartree): 0.101834
Internal energy at 0 K (Hartree): -395.694955
Internal energy at 298.15 K (Hartree): -395.687409
Enthalpy at 298.15 K (Hartree): -395.686465
Free energy at 298.15 K (Hartree): -395.727231
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1481.784064875
Atomization energy at 298.15 K (kcal/mol): -1489.4923854311
Atomization enthalpy at 298.15 K (kcal/mol): -1497.196313424
Atomization free energy at 298.15 K (kcal/mol): -1385.5417545271