Molecule SMILES: C1CC(O1)C1=CNN=N1
Rotational constants A, B, C (GHz): 4.86599, 1.06637, 0.95986
Dipole moment mu (Debye): 3.3722
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1204.1548
Zero-point vibrational energy (Hartree): 0.126689
Internal energy at 0 K (Hartree): -434.042193
Internal energy at 298.15 K (Hartree): -434.034756
Enthalpy at 298.15 K (Hartree): -434.033811
Free energy at 298.15 K (Hartree): -434.075494
Heat capacity at 298.15 K (cal/mol K): 26.907
Atomization energy at 0 K (kcal/mol): -1562.6605623401
Atomization energy at 298.15 K (kcal/mol): -1572.213759356
Atomization enthalpy at 298.15 K (kcal/mol): -1581.10305185
Atomization free energy at 298.15 K (kcal/mol): -1453.434463273