Molecule SMILES: C1C2C3CCN=C3N12
Rotational constants A, B, C (GHz): 4.66325, 2.08523, 1.74562
Dipole moment mu (Debye): 3.2961
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 771.9139
Zero-point vibrational energy (Hartree): 0.133331
Internal energy at 0 K (Hartree): -342.721683
Internal energy at 298.15 K (Hartree): -342.715703
Enthalpy at 298.15 K (Hartree): -342.714759
Free energy at 298.15 K (Hartree): -342.751507
Heat capacity at 298.15 K (cal/mol K): 24.17
Atomization energy at 0 K (kcal/mol): -1550.665727805
Atomization energy at 298.15 K (kcal/mol): -1561.1338329431
Atomization enthalpy at 298.15 K (kcal/mol): -1570.024380455
Atomization free energy at 298.15 K (kcal/mol): -1442.2635480551