Molecule SMILES: NC1=NC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.51867, 1.76433, 1.13237
Dipole moment mu (Debye): 2.4048
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1042.103
Zero-point vibrational energy (Hartree): 0.127325
Internal energy at 0 K (Hartree): -434.115759
Internal energy at 298.15 K (Hartree): -434.10832
Enthalpy at 298.15 K (Hartree): -434.107376
Free energy at 298.15 K (Hartree): -434.147488
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1608.8238894341
Atomization energy at 298.15 K (kcal/mol): -1618.375831432
Atomization enthalpy at 298.15 K (kcal/mol): -1627.265751435
Atomization free energy at 298.15 K (kcal/mol): -1498.611346219