Molecule SMILES: NC1=CC(=NN1)C1CO1
Rotational constants A, B, C (GHz): 5.69445, 0.93748, 0.8498
Dipole moment mu (Debye): 3.8703
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1324.0587
Zero-point vibrational energy (Hartree): 0.126033
Internal energy at 0 K (Hartree): -434.055552
Internal energy at 298.15 K (Hartree): -434.04736
Enthalpy at 298.15 K (Hartree): -434.046416
Free energy at 298.15 K (Hartree): -434.089099
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1571.043455071
Atomization energy at 298.15 K (kcal/mol): -1580.122882792
Atomization enthalpy at 298.15 K (kcal/mol): -1589.012802795
Atomization free energy at 298.15 K (kcal/mol): -1461.971723218