Molecule SMILES: CC1C2CC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.94203, 1.11981, 1.06412
Dipole moment mu (Debye): 4.381
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.3003
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1205.673
Zero-point vibrational energy (Hartree): 0.173414
Internal energy at 0 K (Hartree): -366.025319
Internal energy at 298.15 K (Hartree): -366.017387
Enthalpy at 298.15 K (Hartree): -366.016443
Free energy at 298.15 K (Hartree): -366.05759
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1985.6135510111
Atomization energy at 298.15 K (kcal/mol): -1998.4122245751
Atomization enthalpy at 298.15 K (kcal/mol): -2009.674128598
Atomization free energy at 298.15 K (kcal/mol): -1849.8714316401