Molecule SMILES: CC(O)C1=NC(N)=NN1
Rotational constants A, B, C (GHz): 3.94122, 1.07015, 0.86834
Dipole moment mu (Debye): 2.2935
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1301.997
Zero-point vibrational energy (Hartree): 0.137591
Internal energy at 0 K (Hartree): -451.358354
Internal energy at 298.15 K (Hartree): -451.349531
Enthalpy at 298.15 K (Hartree): -451.348587
Free energy at 298.15 K (Hartree): -451.391961
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1612.1076440311
Atomization energy at 298.15 K (kcal/mol): -1621.6790388081
Atomization enthalpy at 298.15 K (kcal/mol): -1631.1619548161
Atomization free energy at 298.15 K (kcal/mol): -1496.079974913