Molecule SMILES: CC12NC3C1C2C3C#N
Rotational constants A, B, C (GHz): 4.71765, 1.15972, 1.0658
Dipole moment mu (Debye): 4.4677
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1137.436
Zero-point vibrational energy (Hartree): 0.137003
Internal energy at 0 K (Hartree): -380.815765
Internal energy at 298.15 K (Hartree): -380.808185
Enthalpy at 298.15 K (Hartree): -380.807241
Free energy at 298.15 K (Hartree): -380.847682
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1705.854978595
Atomization energy at 298.15 K (kcal/mol): -1716.208249586
Atomization enthalpy at 298.15 K (kcal/mol): -1725.691165594
Atomization free energy at 298.15 K (kcal/mol): -1589.6390567771