Molecule SMILES: CC1C(O)C2=NC=NN12
Rotational constants A, B, C (GHz): 3.13493, 1.5365, 1.12335
Dipole moment mu (Debye): 2.7995
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1054.2966
Zero-point vibrational energy (Hartree): 0.125997
Internal energy at 0 K (Hartree): -434.049538
Internal energy at 298.15 K (Hartree): -434.041766
Enthalpy at 298.15 K (Hartree): -434.040822
Free energy at 298.15 K (Hartree): -434.082065
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1567.269615945
Atomization energy at 298.15 K (kcal/mol): -1576.612597446
Atomization enthalpy at 298.15 K (kcal/mol): -1585.502517449
Atomization free energy at 298.15 K (kcal/mol): -1457.557824912