Molecule SMILES: C1C2OC1C1=NNN=C21
Rotational constants A, B, C (GHz): 4.3168, 1.6282, 1.42194
Dipole moment mu (Debye): 1.635
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 876.6082
Zero-point vibrational energy (Hartree): 0.104905
Internal energy at 0 K (Hartree): -432.798825
Internal energy at 298.15 K (Hartree): -432.792947
Enthalpy at 298.15 K (Hartree): -432.792003
Free energy at 298.15 K (Hartree): -432.828981
Heat capacity at 298.15 K (cal/mol K): 23.691
Atomization energy at 0 K (kcal/mol): -1410.2875719421
Atomization energy at 298.15 K (kcal/mol): -1419.041950001
Atomization enthalpy at 298.15 K (kcal/mol): -1426.745877994
Atomization free energy at 298.15 K (kcal/mol): -1312.4589188421