Molecule SMILES: CC1(CC2CCC12)C#N
Rotational constants A, B, C (GHz): 3.09579, 1.26918, 1.15585
Dipole moment mu (Debye): 4.1591
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1153.9532
Zero-point vibrational energy (Hartree): 0.171702
Internal energy at 0 K (Hartree): -366.006938
Internal energy at 298.15 K (Hartree): -365.998449
Enthalpy at 298.15 K (Hartree): -365.997505
Free energy at 298.15 K (Hartree): -366.040204
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1974.0793080821
Atomization energy at 298.15 K (kcal/mol): -1986.5284591331
Atomization enthalpy at 298.15 K (kcal/mol): -1997.790363156
Atomization free energy at 298.15 K (kcal/mol): -1838.9615601661