Molecule SMILES: O=C1CC2(CC2N1)C#N
Rotational constants A, B, C (GHz): 3.75411, 1.20946, 1.04232
Dipole moment mu (Debye): 3.5519
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1108.6698
Zero-point vibrational energy (Hartree): 0.11423
Internal energy at 0 K (Hartree): -416.853665
Internal energy at 298.15 K (Hartree): -416.846192
Enthalpy at 298.15 K (Hartree): -416.845247
Free energy at 298.15 K (Hartree): -416.885778
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1593.304336846
Atomization energy at 298.15 K (kcal/mol): -1601.947018303
Atomization enthalpy at 298.15 K (kcal/mol): -1610.243314792
Atomization free energy at 298.15 K (kcal/mol): -1490.3263448921