Molecule SMILES: NC1CNC1(CO)C#N
Rotational constants A, B, C (GHz): 1.95624, 1.42968, 1.22371
Dipole moment mu (Debye): 5.7367
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1141.419
Zero-point vibrational energy (Hartree): 0.148368
Internal energy at 0 K (Hartree): -435.237357
Internal energy at 298.15 K (Hartree): -435.227981
Enthalpy at 298.15 K (Hartree): -435.227037
Free energy at 298.15 K (Hartree): -435.271967
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1684.785108902
Atomization energy at 298.15 K (kcal/mol): -1694.898671455
Atomization enthalpy at 298.15 K (kcal/mol): -1704.974583468
Atomization free energy at 298.15 K (kcal/mol): -1563.009457344