Molecule SMILES: NC(=O)C1=NCC2CN12
Rotational constants A, B, C (GHz): 3.44861, 1.38755, 1.05834
Dipole moment mu (Debye): 3.448
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1100.1596
Zero-point vibrational energy (Hartree): 0.126014
Internal energy at 0 K (Hartree): -434.081683
Internal energy at 298.15 K (Hartree): -434.073848
Enthalpy at 298.15 K (Hartree): -434.072903
Free energy at 298.15 K (Hartree): -434.114483
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1587.44089275
Atomization energy at 298.15 K (kcal/mol): -1596.744341184
Atomization enthalpy at 298.15 K (kcal/mol): -1605.633633678
Atomization free energy at 298.15 K (kcal/mol): -1477.900411674