Molecule SMILES: OC1=CN=CC(=N)N1
Rotational constants A, B, C (GHz): 3.78204, 2.01841, 1.31605
Dipole moment mu (Debye): 3.0597
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 852.7141
Zero-point vibrational energy (Hartree): 0.098025
Internal energy at 0 K (Hartree): -394.814053
Internal energy at 298.15 K (Hartree): -394.80759
Enthalpy at 298.15 K (Hartree): -394.806646
Free energy at 298.15 K (Hartree): -394.844522
Heat capacity at 298.15 K (cal/mol K): 25.079
Atomization energy at 0 K (kcal/mol): -1323.691329942
Atomization energy at 298.15 K (kcal/mol): -1331.189434983
Atomization enthalpy at 298.15 K (kcal/mol): -1338.30099448
Atomization free energy at 298.15 K (kcal/mol): -1235.186205564