Molecule SMILES: CC(=O)c1ncncn1
Rotational constants A, B, C (GHz): 3.97522, 1.29637, 0.98344
Dipole moment mu (Debye): 2.5169
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1122.3637
Zero-point vibrational energy (Hartree): 0.101816
Internal energy at 0 K (Hartree): -432.928271
Internal energy at 298.15 K (Hartree): -432.920594
Enthalpy at 298.15 K (Hartree): -432.91965
Free energy at 298.15 K (Hartree): -432.961516
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1491.516101956
Atomization energy at 298.15 K (kcal/mol): -1499.1415913241
Atomization enthalpy at 298.15 K (kcal/mol): -1506.845519317
Atomization free energy at 298.15 K (kcal/mol): -1395.625824157