Molecule SMILES: Cc1nnc2n1cco2
Rotational constants A, B, C (GHz): 3.57149, 1.71593, 1.16752
Dipole moment mu (Debye): 6.2435
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 976.1042
Zero-point vibrational energy (Hartree): 0.103077
Internal energy at 0 K (Hartree): -432.882088
Internal energy at 298.15 K (Hartree): -432.875313
Enthalpy at 298.15 K (Hartree): -432.874368
Free energy at 298.15 K (Hartree): -432.913293
Heat capacity at 298.15 K (cal/mol K): 25.713
Atomization energy at 0 K (kcal/mol): -1462.535853809
Atomization energy at 298.15 K (kcal/mol): -1470.727356295
Atomization enthalpy at 298.15 K (kcal/mol): -1478.430656779
Atomization free energy at 298.15 K (kcal/mol): -1365.36545765