Molecule SMILES: NC1=C2CCN2C(=O)N1
Rotational constants A, B, C (GHz): 2.19895, 1.9365, 1.05423
Dipole moment mu (Debye): 5.0729
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1086.734
Zero-point vibrational energy (Hartree): 0.126607
Internal energy at 0 K (Hartree): -434.079531
Internal energy at 298.15 K (Hartree): -434.071466
Enthalpy at 298.15 K (Hartree): -434.070522
Free energy at 298.15 K (Hartree): -434.112349
Heat capacity at 298.15 K (cal/mol K): 29.942
Atomization energy at 0 K (kcal/mol): -1586.090493382
Atomization energy at 298.15 K (kcal/mol): -1595.249614746
Atomization enthalpy at 298.15 K (kcal/mol): -1604.139534749
Atomization free energy at 298.15 K (kcal/mol): -1476.561307468