Molecule SMILES: CC1CC2CCC12C#N
Rotational constants A, B, C (GHz): 2.04233, 1.64055, 1.22944
Dipole moment mu (Debye): 4.244
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1127.9839
Zero-point vibrational energy (Hartree): 0.171863
Internal energy at 0 K (Hartree): -366.0126
Internal energy at 298.15 K (Hartree): -366.004046
Enthalpy at 298.15 K (Hartree): -366.003102
Free energy at 298.15 K (Hartree): -366.045957
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1977.6322640401
Atomization energy at 298.15 K (kcal/mol): -1990.0406270061
Atomization enthalpy at 298.15 K (kcal/mol): -2001.302531029
Atomization free energy at 298.15 K (kcal/mol): -1842.5716194431