Molecule SMILES: NC1(CNC1CO)C#N
Rotational constants A, B, C (GHz): 2.73388, 1.08404, 1.02324
Dipole moment mu (Debye): 2.4068
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1245.13
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -435.236848
Internal energy at 298.15 K (Hartree): -435.227531
Enthalpy at 298.15 K (Hartree): -435.226587
Free energy at 298.15 K (Hartree): -435.271318
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1684.465706821
Atomization energy at 298.15 K (kcal/mol): -1694.616292405
Atomization enthalpy at 298.15 K (kcal/mol): -1704.692204418
Atomization free energy at 298.15 K (kcal/mol): -1562.602204003