Molecule SMILES: CC12CC3(CC1N23)C#N
Rotational constants A, B, C (GHz): 3.88909, 1.28568, 1.14596
Dipole moment mu (Debye): 4.9441
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1092.0565
Zero-point vibrational energy (Hartree): 0.136732
Internal energy at 0 K (Hartree): -380.835915
Internal energy at 298.15 K (Hartree): -380.828258
Enthalpy at 298.15 K (Hartree): -380.827314
Free energy at 298.15 K (Hartree): -380.867801
Heat capacity at 298.15 K (cal/mol K): 29.758
Atomization energy at 0 K (kcal/mol): -1718.4992849451
Atomization energy at 298.15 K (kcal/mol): -1728.8042377431
Atomization enthalpy at 298.15 K (kcal/mol): -1738.287153751
Atomization free energy at 298.15 K (kcal/mol): -1602.2639103481