Molecule SMILES: C1CC1NC(C#N)C#N
Rotational constants A, B, C (GHz): 2.76109, 1.09101, 0.82765
Dipole moment mu (Debye): 4.2801
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1342.0821
Zero-point vibrational energy (Hartree): 0.123925
Internal energy at 0 K (Hartree): -396.910314
Internal energy at 298.15 K (Hartree): -396.90131
Enthalpy at 298.15 K (Hartree): -396.900366
Free energy at 298.15 K (Hartree): -396.945038
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1616.581155692
Atomization energy at 298.15 K (kcal/mol): -1625.1516736141
Atomization enthalpy at 298.15 K (kcal/mol): -1634.041593617
Atomization free energy at 298.15 K (kcal/mol): -1508.504025604