Molecule SMILES: NC(CCNC=O)C#N
Rotational constants A, B, C (GHz): 3.54851, 0.86825, 0.74905
Dipole moment mu (Debye): 6.3715
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1468.6835
Zero-point vibrational energy (Hartree): 0.148181
Internal energy at 0 K (Hartree): -435.295827
Internal energy at 298.15 K (Hartree): -435.286105
Enthalpy at 298.15 K (Hartree): -435.285161
Free energy at 298.15 K (Hartree): -435.331208
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1721.475560132
Atomization energy at 298.15 K (kcal/mol): -1731.3720045711
Atomization enthalpy at 298.15 K (kcal/mol): -1741.447916584
Atomization free energy at 298.15 K (kcal/mol): -1600.183718013