Molecule SMILES: O1C=NC=CN=CN=C1
Rotational constants A, B, C (GHz): 2.34421, 2.14908, 1.32294
Dipole moment mu (Debye): 2.1424
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 923.4113
Zero-point vibrational energy (Hartree): 0.102175
Internal energy at 0 K (Hartree): -432.860042
Internal energy at 298.15 K (Hartree): -432.852831
Enthalpy at 298.15 K (Hartree): -432.851887
Free energy at 298.15 K (Hartree): -432.891802
Heat capacity at 298.15 K (cal/mol K): 26.755
Atomization energy at 0 K (kcal/mol): -1448.701790395
Atomization energy at 298.15 K (kcal/mol): -1456.619698957
Atomization enthalpy at 298.15 K (kcal/mol): -1464.32362695
Atomization free energy at 298.15 K (kcal/mol): -1351.879661731