Molecule SMILES: OC1=CN=CNC1=N
Rotational constants A, B, C (GHz): 3.39268, 2.36669, 1.39415
Dipole moment mu (Debye): 2.2132
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 811.8209
Zero-point vibrational energy (Hartree): 0.098446
Internal energy at 0 K (Hartree): -394.813407
Internal energy at 298.15 K (Hartree): -394.807003
Enthalpy at 298.15 K (Hartree): -394.806059
Free energy at 298.15 K (Hartree): -394.843793
Heat capacity at 298.15 K (cal/mol K): 24.826
Atomization energy at 0 K (kcal/mol): -1323.285959128
Atomization energy at 298.15 K (kcal/mol): -1330.8210872
Atomization enthalpy at 298.15 K (kcal/mol): -1337.932646697
Atomization free energy at 298.15 K (kcal/mol): -1234.728751503