Molecule SMILES: C1OC1C1=CON=N1
Rotational constants A, B, C (GHz): 6.45738, 1.42455, 1.25847
Dipole moment mu (Debye): 2.7188
Isotropic polarizability alpha (Bohr^3): 56.18
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 896.8345
Zero-point vibrational energy (Hartree): 0.083745
Internal energy at 0 K (Hartree): -414.604787
Internal energy at 298.15 K (Hartree): -414.598453
Enthalpy at 298.15 K (Hartree): -414.597509
Free energy at 298.15 K (Hartree): -414.636006
Heat capacity at 298.15 K (cal/mol K): 22.513
Atomization energy at 0 K (kcal/mol): -1204.6459700431
Atomization energy at 298.15 K (kcal/mol): -1211.336471001
Atomization enthalpy at 298.15 K (kcal/mol): -1217.855034493
Atomization free energy at 298.15 K (kcal/mol): -1123.349041548