Molecule SMILES: CC12C3N=CN1C(=N)C23
Rotational constants A, B, C (GHz): 2.56072, 1.98992, 1.54742
Dipole moment mu (Debye): 2.5165
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 908.2576
Zero-point vibrational energy (Hartree): 0.125542
Internal energy at 0 K (Hartree): -396.89008
Internal energy at 298.15 K (Hartree): -396.883012
Enthalpy at 298.15 K (Hartree): -396.882068
Free energy at 298.15 K (Hartree): -396.921323
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1603.884138586
Atomization energy at 298.15 K (kcal/mol): -1613.669513932
Atomization enthalpy at 298.15 K (kcal/mol): -1622.559433935
Atomization free energy at 298.15 K (kcal/mol): -1493.622649669