Molecule SMILES: NC(CCO)C#N
Rotational constants A, B, C (GHz): 5.6362, 1.29063, 1.10219
Dipole moment mu (Debye): 3.9247
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1014.6456
Zero-point vibrational energy (Hartree): 0.124907
Internal energy at 0 K (Hartree): -341.834413
Internal energy at 298.15 K (Hartree): -341.826098
Enthalpy at 298.15 K (Hartree): -341.825154
Free energy at 298.15 K (Hartree): -341.867368
Heat capacity at 298.15 K (cal/mol K): 28.485
Atomization energy at 0 K (kcal/mol): -1388.57701556
Atomization energy at 298.15 K (kcal/mol): -1396.690079421
Atomization enthalpy at 298.15 K (kcal/mol): -1404.988258437
Atomization free energy at 298.15 K (kcal/mol): -1291.010661222