Molecule SMILES: O=C1NCC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.86884, 1.25214, 1.1174
Dipole moment mu (Debye): 4.816
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1053.3596
Zero-point vibrational energy (Hartree): 0.102652
Internal energy at 0 K (Hartree): -432.890518
Internal energy at 298.15 K (Hartree): -432.883113
Enthalpy at 298.15 K (Hartree): -432.882169
Free energy at 298.15 K (Hartree): -432.922604
Heat capacity at 298.15 K (cal/mol K): 27.504
Atomization energy at 0 K (kcal/mol): -1467.825754679
Atomization energy at 298.15 K (kcal/mol): -1475.621926495
Atomization enthalpy at 298.15 K (kcal/mol): -1483.325854488
Atomization free energy at 298.15 K (kcal/mol): -1371.208193949