Molecule SMILES: C(C1CO1)C1=CC=NN1
Rotational constants A, B, C (GHz): 4.93737, 1.00302, 0.86983
Dipole moment mu (Debye): 4.0115
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1297.7467
Zero-point vibrational energy (Hartree): 0.138346
Internal energy at 0 K (Hartree): -418.006486
Internal energy at 298.15 K (Hartree): -417.998769
Enthalpy at 298.15 K (Hartree): -417.997825
Free energy at 298.15 K (Hartree): -418.039592
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1688.8582698211
Atomization energy at 298.15 K (kcal/mol): -1699.12494457
Atomization enthalpy at 298.15 K (kcal/mol): -1708.607860578
Atomization free energy at 298.15 K (kcal/mol): -1573.1324325321