Molecule SMILES: CC1CC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.47804, 1.54857, 1.13657
Dipole moment mu (Debye): 4.1283
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1126.9282
Zero-point vibrational energy (Hartree): 0.172248
Internal energy at 0 K (Hartree): -366.004754
Internal energy at 298.15 K (Hartree): -365.996374
Enthalpy at 298.15 K (Hartree): -365.99543
Free energy at 298.15 K (Hartree): -366.038333
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1972.7088284261
Atomization energy at 298.15 K (kcal/mol): -1985.2263779581
Atomization enthalpy at 298.15 K (kcal/mol): -1996.488281981
Atomization free energy at 298.15 K (kcal/mol): -1837.7874908271