Molecule SMILES: CC12NC3CC1C23C#N
Rotational constants A, B, C (GHz): 2.47455, 1.65022, 1.2768
Dipole moment mu (Debye): 3.2497
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1033.4409
Zero-point vibrational energy (Hartree): 0.13742
Internal energy at 0 K (Hartree): -380.82427
Internal energy at 298.15 K (Hartree): -380.816624
Enthalpy at 298.15 K (Hartree): -380.81568
Free energy at 298.15 K (Hartree): -380.856313
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1711.19194264
Atomization energy at 298.15 K (kcal/mol): -1721.5037980371
Atomization enthalpy at 298.15 K (kcal/mol): -1730.986714045
Atomization free energy at 298.15 K (kcal/mol): -1595.055086956