Molecule SMILES: CCNC(CO)C#N
Rotational constants A, B, C (GHz): 2.98617, 1.21579, 0.98805
Dipole moment mu (Debye): 3.5068
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1228.3408
Zero-point vibrational energy (Hartree): 0.153046
Internal energy at 0 K (Hartree): -381.118776
Internal energy at 298.15 K (Hartree): -381.109338
Enthalpy at 298.15 K (Hartree): -381.108394
Free energy at 298.15 K (Hartree): -381.153608
Heat capacity at 298.15 K (cal/mol K): 32.85
Atomization energy at 0 K (kcal/mol): -1662.8266864651
Atomization energy at 298.15 K (kcal/mol): -1672.90134346
Atomization enthalpy at 298.15 K (kcal/mol): -1682.977882982
Atomization free energy at 298.15 K (kcal/mol): -1543.940086343