Molecule SMILES: COC=Nc1cnno1
Rotational constants A, B, C (GHz): 7.10967, 0.76751, 0.69581
Dipole moment mu (Debye): 5.2897
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1526.4136
Zero-point vibrational energy (Hartree): 0.099491
Internal energy at 0 K (Hartree): -469.975843
Internal energy at 298.15 K (Hartree): -469.967355
Enthalpy at 298.15 K (Hartree): -469.966411
Free energy at 298.15 K (Hartree): -470.011266
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1384.692107341
Atomization energy at 298.15 K (kcal/mol): -1391.808059401
Atomization enthalpy at 298.15 K (kcal/mol): -1399.511987394
Atomization free energy at 298.15 K (kcal/mol): -1289.912520472