Molecule SMILES: CC12CC(C#N)C1N2
Rotational constants A, B, C (GHz): 5.65789, 1.37798, 1.27232
Dipole moment mu (Debye): 4.1378
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 968.7758
Zero-point vibrational energy (Hartree): 0.131276
Internal energy at 0 K (Hartree): -342.764896
Internal energy at 298.15 K (Hartree): -342.757477
Enthalpy at 298.15 K (Hartree): -342.756532
Free energy at 298.15 K (Hartree): -342.796516
Heat capacity at 298.15 K (cal/mol K): 27.752
Atomization energy at 0 K (kcal/mol): -1577.7822742221
Atomization energy at 298.15 K (kcal/mol): -1587.3473939091
Atomization enthalpy at 298.15 K (kcal/mol): -1596.237313912
Atomization free energy at 298.15 K (kcal/mol): -1470.5071006361