Molecule SMILES: C(C1CO1)C1=CNN=N1
Rotational constants A, B, C (GHz): 5.26225, 0.94355, 0.83172
Dipole moment mu (Debye): 2.8538
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1323.5598
Zero-point vibrational energy (Hartree): 0.125914
Internal energy at 0 K (Hartree): -434.041605
Internal energy at 298.15 K (Hartree): -434.033929
Enthalpy at 298.15 K (Hartree): -434.032984
Free energy at 298.15 K (Hartree): -434.075172
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1562.2915870481
Atomization energy at 298.15 K (kcal/mol): -1571.694809413
Atomization enthalpy at 298.15 K (kcal/mol): -1580.584101907
Atomization free energy at 298.15 K (kcal/mol): -1453.232405375