Molecule SMILES: CC(O)C12NC3C1NC23
Rotational constants A, B, C (GHz): 2.88223, 1.615, 1.23576
Dipole moment mu (Debye): 2.8223
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1045.9744
Zero-point vibrational energy (Hartree): 0.159817
Internal energy at 0 K (Hartree): -419.087644
Internal energy at 298.15 K (Hartree): -419.079664
Enthalpy at 298.15 K (Hartree): -419.07872
Free energy at 298.15 K (Hartree): -419.120254
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1739.4430253291
Atomization energy at 298.15 K (kcal/mol): -1751.321770699
Atomization enthalpy at 298.15 K (kcal/mol): -1761.990678717
Atomization free energy at 298.15 K (kcal/mol): -1610.034981804