Molecule SMILES: CC(O)C1=NCC(=N)N1
Rotational constants A, B, C (GHz): 3.62959, 1.0875, 0.86601
Dipole moment mu (Debye): 2.9353
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1320.8474
Zero-point vibrational energy (Hartree): 0.148013
Internal energy at 0 K (Hartree): -435.295832
Internal energy at 298.15 K (Hartree): -435.286872
Enthalpy at 298.15 K (Hartree): -435.285928
Free energy at 298.15 K (Hartree): -435.32985
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1721.4786976771
Atomization energy at 298.15 K (kcal/mol): -1731.853303974
Atomization enthalpy at 298.15 K (kcal/mol): -1741.929215987
Atomization free energy at 298.15 K (kcal/mol): -1599.331560791