Molecule SMILES: COC=Nc1nnon1
Rotational constants A, B, C (GHz): 7.15905, 0.75969, 0.70072
Dipole moment mu (Debye): 5.7164
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1510.8167
Zero-point vibrational energy (Hartree): 0.087693
Internal energy at 0 K (Hartree): -485.997542
Internal energy at 298.15 K (Hartree): -485.989373
Enthalpy at 298.15 K (Hartree): -485.988428
Free energy at 298.15 K (Hartree): -486.031843
Heat capacity at 298.15 K (cal/mol K): 27.17
Atomization energy at 0 K (kcal/mol): -1249.704253788
Atomization energy at 298.15 K (kcal/mol): -1256.131200966
Atomization enthalpy at 298.15 K (kcal/mol): -1263.241505445
Atomization free energy at 298.15 K (kcal/mol): -1160.597975788