Molecule SMILES: OCC(O)C1=CNN=N1
Rotational constants A, B, C (GHz): 4.2355, 0.95655, 0.87811
Dipole moment mu (Debye): 4.5843
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1295.1893
Zero-point vibrational energy (Hartree): 0.125729
Internal energy at 0 K (Hartree): -471.192607
Internal energy at 298.15 K (Hartree): -471.184367
Enthalpy at 298.15 K (Hartree): -471.183423
Free energy at 298.15 K (Hartree): -471.226458
Heat capacity at 298.15 K (cal/mol K): 30.09
Atomization energy at 0 K (kcal/mol): -1520.3708483031
Atomization energy at 298.15 K (kcal/mol): -1529.419528083
Atomization enthalpy at 298.15 K (kcal/mol): -1538.309448086
Atomization free energy at 298.15 K (kcal/mol): -1411.233855514