Molecule SMILES: CNC(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.3766, 1.2485, 0.9147
Dipole moment mu (Debye): 1.5427
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1292.4094
Zero-point vibrational energy (Hartree): 0.159341
Internal energy at 0 K (Hartree): -419.185583
Internal energy at 298.15 K (Hartree): -419.17618
Enthalpy at 298.15 K (Hartree): -419.175236
Free energy at 298.15 K (Hartree): -419.220151
Heat capacity at 298.15 K (cal/mol K): 34.515
Atomization energy at 0 K (kcal/mol): -1800.90062928
Atomization energy at 298.15 K (kcal/mol): -1811.886429343
Atomization enthalpy at 298.15 K (kcal/mol): -1822.555337361
Atomization free energy at 298.15 K (kcal/mol): -1672.721248377