Molecule SMILES: CC1(CC1)C2(CC2)C#N
Rotational constants A, B, C (GHz): 2.16139, 1.70234, 1.12954
Dipole moment mu (Debye): 4.07
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1140.6937
Zero-point vibrational energy (Hartree): 0.170473
Internal energy at 0 K (Hartree): -366.005084
Internal energy at 298.15 K (Hartree): -365.996053
Enthalpy at 298.15 K (Hartree): -365.995109
Free energy at 298.15 K (Hartree): -366.039102
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -1972.9159063961
Atomization energy at 298.15 K (kcal/mol): -1985.0249475691
Atomization enthalpy at 298.15 K (kcal/mol): -1996.286851592
Atomization free energy at 298.15 K (kcal/mol): -1838.2700452481