Molecule SMILES: CC(=O)C12NC3C1NC23
Rotational constants A, B, C (GHz): 3.00126, 1.61551, 1.21942
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1021.1169
Zero-point vibrational energy (Hartree): 0.135687
Internal energy at 0 K (Hartree): -417.903188
Internal energy at 298.15 K (Hartree): -417.895403
Enthalpy at 298.15 K (Hartree): -417.894458
Free energy at 298.15 K (Hartree): -417.935892
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1624.037845139
Atomization energy at 298.15 K (kcal/mol): -1634.261849276
Atomization enthalpy at 298.15 K (kcal/mol): -1643.744137775
Atomization free energy at 298.15 K (kcal/mol): -1508.059749232