Molecule SMILES: O=CC(NC1CC1)C#N
Rotational constants A, B, C (GHz): 2.23125, 1.14382, 0.83552
Dipole moment mu (Debye): 3.3482
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1369.7443
Zero-point vibrational energy (Hartree): 0.134177
Internal energy at 0 K (Hartree): -417.991384
Internal energy at 298.15 K (Hartree): -417.982146
Enthalpy at 298.15 K (Hartree): -417.981202
Free energy at 298.15 K (Hartree): -418.026847
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1679.381628903
Atomization energy at 298.15 K (kcal/mol): -1688.6938624631
Atomization enthalpy at 298.15 K (kcal/mol): -1698.176778471
Atomization free energy at 298.15 K (kcal/mol): -1565.134830327