Molecule SMILES: OC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 5.16834, 1.84177, 1.44706
Dipole moment mu (Debye): 2.5019
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 807.3049
Zero-point vibrational energy (Hartree): 0.098212
Internal energy at 0 K (Hartree): -394.753396
Internal energy at 298.15 K (Hartree): -394.747159
Enthalpy at 298.15 K (Hartree): -394.746215
Free energy at 298.15 K (Hartree): -394.784026
Heat capacity at 298.15 K (cal/mol K): 22.861
Atomization energy at 0 K (kcal/mol): -1285.628516529
Atomization energy at 298.15 K (kcal/mol): -1293.268438604
Atomization enthalpy at 298.15 K (kcal/mol): -1300.379998101
Atomization free energy at 298.15 K (kcal/mol): -1197.2244211