Molecule SMILES: Cc1nc(=NC)cno1
Rotational constants A, B, C (GHz): 3.7779, 1.17063, 0.90367
Dipole moment mu (Debye): 0.8872
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1267.4063
Zero-point vibrational energy (Hartree): 0.122772
Internal energy at 0 K (Hartree): -434.046904
Internal energy at 298.15 K (Hartree): -434.038135
Enthalpy at 298.15 K (Hartree): -434.037191
Free energy at 298.15 K (Hartree): -434.081347
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1565.616757239
Atomization energy at 298.15 K (kcal/mol): -1574.334112267
Atomization enthalpy at 298.15 K (kcal/mol): -1583.22403227
Atomization free energy at 298.15 K (kcal/mol): -1457.10727345