Molecule SMILES: CC(=Nc1ncno1)N
Rotational constants A, B, C (GHz): 4.83423, 1.05357, 0.86959
Dipole moment mu (Debye): 6.0541
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1256.6253
Zero-point vibrational energy (Hartree): 0.113239
Internal energy at 0 K (Hartree): -450.149584
Internal energy at 298.15 K (Hartree): -450.141173
Enthalpy at 298.15 K (Hartree): -450.140228
Free energy at 298.15 K (Hartree): -450.183751
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1481.445210015
Atomization energy at 298.15 K (kcal/mol): -1489.498033012
Atomization enthalpy at 298.15 K (kcal/mol): -1497.794329501
Atomization free energy at 298.15 K (kcal/mol): -1379.139907709