Molecule SMILES: C1CC(O1)C1=CN=NN1
Rotational constants A, B, C (GHz): 4.91901, 1.04352, 0.95541
Dipole moment mu (Debye): 5.2834
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1212.3622
Zero-point vibrational energy (Hartree): 0.126683
Internal energy at 0 K (Hartree): -434.039395
Internal energy at 298.15 K (Hartree): -434.031922
Enthalpy at 298.15 K (Hartree): -434.030978
Free energy at 298.15 K (Hartree): -434.072806
Heat capacity at 298.15 K (cal/mol K): 26.866
Atomization energy at 0 K (kcal/mol): -1560.9047921581
Atomization energy at 298.15 K (kcal/mol): -1570.43539885
Atomization enthalpy at 298.15 K (kcal/mol): -1579.325318853
Atomization free energy at 298.15 K (kcal/mol): -1451.747719081