Molecule SMILES: C(C1CO1)C1=NC=NN1
Rotational constants A, B, C (GHz): 5.07078, 1.02675, 0.88893
Dipole moment mu (Debye): 3.7926
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1256.2674
Zero-point vibrational energy (Hartree): 0.126956
Internal energy at 0 K (Hartree): -434.071065
Internal energy at 298.15 K (Hartree): -434.063544
Enthalpy at 298.15 K (Hartree): -434.0626
Free energy at 298.15 K (Hartree): -434.104063
Heat capacity at 298.15 K (cal/mol K): 27.337
Atomization energy at 0 K (kcal/mol): -1580.778002188
Atomization energy at 298.15 K (kcal/mol): -1590.278488448
Atomization enthalpy at 298.15 K (kcal/mol): -1599.168408451
Atomization free energy at 298.15 K (kcal/mol): -1471.361767894