Molecule SMILES: CC12CC(N1)C(=C2)C#N
Rotational constants A, B, C (GHz): 4.26711, 1.1294, 1.03517
Dipole moment mu (Debye): 5.3026
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1174.3211
Zero-point vibrational energy (Hartree): 0.137226
Internal energy at 0 K (Hartree): -380.842431
Internal energy at 298.15 K (Hartree): -380.834784
Enthalpy at 298.15 K (Hartree): -380.83384
Free energy at 298.15 K (Hartree): -380.874422
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1722.588133589
Atomization energy at 298.15 K (kcal/mol): -1732.8993614771
Atomization enthalpy at 298.15 K (kcal/mol): -1742.382277485
Atomization free energy at 298.15 K (kcal/mol): -1606.418647437