Molecule SMILES: CCC1CNC(=N1)C#N
Rotational constants A, B, C (GHz): 3.41197, 0.99103, 0.80076
Dipole moment mu (Debye): 4.8048
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1418.5836
Zero-point vibrational energy (Hartree): 0.148882
Internal energy at 0 K (Hartree): -398.158385
Internal energy at 298.15 K (Hartree): -398.149552
Enthalpy at 298.15 K (Hartree): -398.148608
Free energy at 298.15 K (Hartree): -398.192387
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1771.905320917
Atomization energy at 298.15 K (kcal/mol): -1782.3602483661
Atomization enthalpy at 298.15 K (kcal/mol): -1792.436160379
Atomization free energy at 298.15 K (kcal/mol): -1650.004167559