Molecule SMILES: N1C2C1C1C3C4C2C4N13
Rotational constants A, B, C (GHz): 3.25986, 2.1384, 1.71031
Dipole moment mu (Debye): 1.7298
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 822.8425
Zero-point vibrational energy (Hartree): 0.139938
Internal energy at 0 K (Hartree): -380.76651
Internal energy at 298.15 K (Hartree): -380.760755
Enthalpy at 298.15 K (Hartree): -380.759811
Free energy at 298.15 K (Hartree): -380.796215
Heat capacity at 298.15 K (cal/mol K): 25.335
Atomization energy at 0 K (kcal/mol): -1674.9470228
Atomization energy at 298.15 K (kcal/mol): -1686.4454977161
Atomization enthalpy at 298.15 K (kcal/mol): -1695.928413724
Atomization free energy at 298.15 K (kcal/mol): -1557.3430510741