Molecule SMILES: N#CC1C2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.40455, 1.71958, 1.52529
Dipole moment mu (Debye): 4.416
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 863.623
Zero-point vibrational energy (Hartree): 0.103184
Internal energy at 0 K (Hartree): -395.677609
Internal energy at 298.15 K (Hartree): -395.671281
Enthalpy at 298.15 K (Hartree): -395.670337
Free energy at 298.15 K (Hartree): -395.708354
Heat capacity at 298.15 K (cal/mol K): 24.876
Atomization energy at 0 K (kcal/mol): -1470.899293761
Atomization energy at 298.15 K (kcal/mol): -1479.3719202791
Atomization enthalpy at 298.15 K (kcal/mol): -1487.075848272
Atomization free energy at 298.15 K (kcal/mol): -1373.696267134