Molecule SMILES: CC1C=CN2N=CN=C12
Rotational constants A, B, C (GHz): 3.3079, 1.71721, 1.20156
Dipole moment mu (Debye): 3.2848
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 998.5266
Zero-point vibrational energy (Hartree): 0.127682
Internal energy at 0 K (Hartree): -396.96219
Internal energy at 298.15 K (Hartree): -396.955283
Enthalpy at 298.15 K (Hartree): -396.954339
Free energy at 298.15 K (Hartree): -396.993525
Heat capacity at 298.15 K (cal/mol K): 26.703
Atomization energy at 0 K (kcal/mol): -1649.133812576
Atomization energy at 298.15 K (kcal/mol): -1659.020216871
Atomization enthalpy at 298.15 K (kcal/mol): -1667.910136874
Atomization free energy at 298.15 K (kcal/mol): -1538.930054487