Molecule SMILES: N=COC1=CN=CN=C1
Rotational constants A, B, C (GHz): 5.34396, 0.99884, 0.85619
Dipole moment mu (Debye): 2.1518
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1261.4673
Zero-point vibrational energy (Hartree): 0.10293
Internal energy at 0 K (Hartree): -432.905191
Internal energy at 298.15 K (Hartree): -432.897923
Enthalpy at 298.15 K (Hartree): -432.896979
Free energy at 298.15 K (Hartree): -432.937721
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1477.033194236
Atomization energy at 298.15 K (kcal/mol): -1484.915334785
Atomization enthalpy at 298.15 K (kcal/mol): -1492.619262778
Atomization free energy at 298.15 K (kcal/mol): -1380.694247502