Molecule SMILES: C(C1CO1)C1=CN=NN1
Rotational constants A, B, C (GHz): 5.08155, 1.00184, 0.87269
Dipole moment mu (Debye): 5.9837
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1272.5282
Zero-point vibrational energy (Hartree): 0.12625
Internal energy at 0 K (Hartree): -434.042641
Internal energy at 298.15 K (Hartree): -434.035083
Enthalpy at 298.15 K (Hartree): -434.034139
Free energy at 298.15 K (Hartree): -434.075626
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1562.9416863721
Atomization energy at 298.15 K (kcal/mol): -1572.418954799
Atomization enthalpy at 298.15 K (kcal/mol): -1581.308874802
Atomization free energy at 298.15 K (kcal/mol): -1453.517294461