Molecule SMILES: OCC(O)C1=CC=NN1
Rotational constants A, B, C (GHz): 4.23794, 0.97457, 0.85905
Dipole moment mu (Debye): 3.9199
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1318.1139
Zero-point vibrational energy (Hartree): 0.137614
Internal energy at 0 K (Hartree): -455.155763
Internal energy at 298.15 K (Hartree): -455.147242
Enthalpy at 298.15 K (Hartree): -455.146298
Free energy at 298.15 K (Hartree): -455.189604
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1645.8550780511
Atomization energy at 298.15 K (kcal/mol): -1655.616608055
Atomization enthalpy at 298.15 K (kcal/mol): -1665.099524063
Atomization free energy at 298.15 K (kcal/mol): -1530.334436205