Molecule SMILES: NC1C2CC(N2)C1C#N
Rotational constants A, B, C (GHz): 2.79909, 1.58322, 1.2712
Dipole moment mu (Debye): 4.6829
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1022.4703
Zero-point vibrational energy (Hartree): 0.151395
Internal energy at 0 K (Hartree): -398.109101
Internal energy at 298.15 K (Hartree): -398.101569
Enthalpy at 298.15 K (Hartree): -398.100625
Free energy at 298.15 K (Hartree): -398.140971
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1740.979167361
Atomization energy at 298.15 K (kcal/mol): -1752.250484019
Atomization enthalpy at 298.15 K (kcal/mol): -1762.326396032
Atomization free energy at 298.15 K (kcal/mol): -1617.740164815