Molecule SMILES: C1CC2(C1)CC(C2)C#N
Rotational constants A, B, C (GHz): 5.12789, 0.8592, 0.85415
Dipole moment mu (Debye): 4.4202
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1409.6777
Zero-point vibrational energy (Hartree): 0.17202
Internal energy at 0 K (Hartree): -366.011647
Internal energy at 298.15 K (Hartree): -366.003256
Enthalpy at 298.15 K (Hartree): -366.002312
Free energy at 298.15 K (Hartree): -366.045064
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -1977.034247963
Atomization energy at 298.15 K (kcal/mol): -1989.5448948961
Atomization enthalpy at 298.15 K (kcal/mol): -2000.806798919
Atomization free energy at 298.15 K (kcal/mol): -1842.011253906