Molecule SMILES: CC1C2N1CC2(N)C#N
Rotational constants A, B, C (GHz): 2.33328, 1.69939, 1.19438
Dipole moment mu (Debye): 2.7365
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1069.4782
Zero-point vibrational energy (Hartree): 0.147888
Internal energy at 0 K (Hartree): -398.082934
Internal energy at 298.15 K (Hartree): -398.074251
Enthalpy at 298.15 K (Hartree): -398.073307
Free energy at 298.15 K (Hartree): -398.115885
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1724.5591393581
Atomization energy at 298.15 K (kcal/mol): -1735.1081931571
Atomization enthalpy at 298.15 K (kcal/mol): -1745.18410517
Atomization free energy at 298.15 K (kcal/mol): -1601.998474041