Molecule SMILES: CC1C2CC3(C#N)C2N13
Rotational constants A, B, C (GHz): 3.46275, 1.29976, 1.22425
Dipole moment mu (Debye): 5.3499
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1072.5385
Zero-point vibrational energy (Hartree): 0.13697
Internal energy at 0 K (Hartree): -380.820616
Internal energy at 298.15 K (Hartree): -380.813109
Enthalpy at 298.15 K (Hartree): -380.812165
Free energy at 298.15 K (Hartree): -380.852484
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1708.899024754
Atomization energy at 298.15 K (kcal/mol): -1719.2981039021
Atomization enthalpy at 298.15 K (kcal/mol): -1728.78101991
Atomization free energy at 298.15 K (kcal/mol): -1592.6523549951