Molecule SMILES: CC12C3C(N)C1N=CN23
Rotational constants A, B, C (GHz): 2.40579, 1.94806, 1.4723
Dipole moment mu (Debye): 2.129
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 962.2903
Zero-point vibrational energy (Hartree): 0.149465
Internal energy at 0 K (Hartree): -398.082337
Internal energy at 298.15 K (Hartree): -398.074732
Enthalpy at 298.15 K (Hartree): -398.073788
Free energy at 298.15 K (Hartree): -398.113938
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1724.184516485
Atomization energy at 298.15 K (kcal/mol): -1735.410024986
Atomization enthalpy at 298.15 K (kcal/mol): -1745.485936999
Atomization free energy at 298.15 K (kcal/mol): -1600.7767140181