Molecule SMILES: CC1N2CCC12C#N
Rotational constants A, B, C (GHz): 3.54087, 1.74637, 1.44044
Dipole moment mu (Debye): 4.7839
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 904.5826
Zero-point vibrational energy (Hartree): 0.13128
Internal energy at 0 K (Hartree): -342.754762
Internal energy at 298.15 K (Hartree): -342.747378
Enthalpy at 298.15 K (Hartree): -342.746434
Free energy at 298.15 K (Hartree): -342.78621
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1571.423098016
Atomization energy at 298.15 K (kcal/mol): -1581.0101805181
Atomization enthalpy at 298.15 K (kcal/mol): -1589.90072803
Atomization free energy at 298.15 K (kcal/mol): -1464.039992882