Molecule SMILES: CC1(O)C2NCC12C#N
Rotational constants A, B, C (GHz): 2.26009, 1.68472, 1.20141
Dipole moment mu (Debye): 3.3051
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1060.953
Zero-point vibrational energy (Hartree): 0.135361
Internal energy at 0 K (Hartree): -417.970965
Internal energy at 298.15 K (Hartree): -417.962305
Enthalpy at 298.15 K (Hartree): -417.961361
Free energy at 298.15 K (Hartree): -418.003833
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1666.568522632
Atomization energy at 298.15 K (kcal/mol): -1676.243456394
Atomization enthalpy at 298.15 K (kcal/mol): -1685.726372402
Atomization free energy at 298.15 K (kcal/mol): -1550.693338201