Molecule SMILES: NC12CN3C1C2(O)C3=N
Rotational constants A, B, C (GHz): 2.74093, 1.83037, 1.32535
Dipole moment mu (Debye): 5.2156
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 956.4424
Zero-point vibrational energy (Hartree): 0.124947
Internal energy at 0 K (Hartree): -433.979725
Internal energy at 298.15 K (Hartree): -433.972172
Enthalpy at 298.15 K (Hartree): -433.971228
Free energy at 298.15 K (Hartree): -434.01123
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1523.461330128
Atomization energy at 298.15 K (kcal/mol): -1532.9417361
Atomization enthalpy at 298.15 K (kcal/mol): -1541.831656103
Atomization free energy at 298.15 K (kcal/mol): -1413.108224897