Molecule SMILES: CC12C3N=CN1C=NC23
Rotational constants A, B, C (GHz): 2.59906, 2.17832, 1.85477
Dipole moment mu (Debye): 1.7543
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 831.3444
Zero-point vibrational energy (Hartree): 0.126399
Internal energy at 0 K (Hartree): -396.905215
Internal energy at 298.15 K (Hartree): -396.898587
Enthalpy at 298.15 K (Hartree): -396.897643
Free energy at 298.15 K (Hartree): -396.935835
Heat capacity at 298.15 K (cal/mol K): 26.748
Atomization energy at 0 K (kcal/mol): -1613.381487301
Atomization energy at 298.15 K (kcal/mol): -1623.4429666071
Atomization enthalpy at 298.15 K (kcal/mol): -1632.33288661
Atomization free energy at 298.15 K (kcal/mol): -1502.729060277