Molecule SMILES: CCNC(=O)NCC#N
Rotational constants A, B, C (GHz): 5.6874, 0.61188, 0.58434
Dipole moment mu (Debye): 4.8635
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1889.4217
Zero-point vibrational energy (Hartree): 0.146702
Internal energy at 0 K (Hartree): -435.318271
Internal energy at 298.15 K (Hartree): -435.307778
Enthalpy at 298.15 K (Hartree): -435.306834
Free energy at 298.15 K (Hartree): -435.356039
Heat capacity at 298.15 K (cal/mol K): 35.494
Atomization energy at 0 K (kcal/mol): -1735.559372128
Atomization energy at 298.15 K (kcal/mol): -1744.972007128
Atomization enthalpy at 298.15 K (kcal/mol): -1755.047919141
Atomization free energy at 298.15 K (kcal/mol): -1615.765393992