Molecule SMILES: C1CN=C(C(=O)CN1)N
Rotational constants A, B, C (GHz): 2.40749, 1.60718, 1.03272
Dipole moment mu (Debye): 0.7933
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1143.5576
Zero-point vibrational energy (Hartree): 0.149971
Internal energy at 0 K (Hartree): -435.278561
Internal energy at 298.15 K (Hartree): -435.270162
Enthalpy at 298.15 K (Hartree): -435.269217
Free energy at 298.15 K (Hartree): -435.311903
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1710.640989738
Atomization energy at 298.15 K (kcal/mol): -1721.367628584
Atomization enthalpy at 298.15 K (kcal/mol): -1731.442913088
Atomization free energy at 298.15 K (kcal/mol): -1588.069656768