Molecule SMILES: CNC12CN=C3NC1C23
Rotational constants A, B, C (GHz): 3.37042, 1.46456, 1.23678
Dipole moment mu (Debye): 3.2215
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1045.5902
Zero-point vibrational energy (Hartree): 0.147852
Internal energy at 0 K (Hartree): -397.98613
Internal energy at 298.15 K (Hartree): -397.978211
Enthalpy at 298.15 K (Hartree): -397.977266
Free energy at 298.15 K (Hartree): -398.018385
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1663.813758122
Atomization energy at 298.15 K (kcal/mol): -1674.842228797
Atomization enthalpy at 298.15 K (kcal/mol): -1684.917513301
Atomization free energy at 298.15 K (kcal/mol): -1540.816346541