Molecule SMILES: CC1CCC2CC12C#N
Rotational constants A, B, C (GHz): 2.34446, 1.55979, 1.15423
Dipole moment mu (Debye): 4.3936
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1135.7662
Zero-point vibrational energy (Hartree): 0.1728
Internal energy at 0 K (Hartree): -366.04381
Internal energy at 298.15 K (Hartree): -366.035481
Enthalpy at 298.15 K (Hartree): -366.034537
Free energy at 298.15 K (Hartree): -366.076421
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1997.2168199301
Atomization energy at 298.15 K (kcal/mol): -2009.7663724211
Atomization enthalpy at 298.15 K (kcal/mol): -2021.028276444
Atomization free energy at 298.15 K (kcal/mol): -1861.6880536191