Molecule SMILES: CC1C(OC11CC1)C#N
Rotational constants A, B, C (GHz): 2.83997, 1.22678, 0.99401
Dipole moment mu (Debye): 4.4898
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1226.2596
Zero-point vibrational energy (Hartree): 0.146378
Internal energy at 0 K (Hartree): -401.928603
Internal energy at 298.15 K (Hartree): -401.919849
Enthalpy at 298.15 K (Hartree): -401.918904
Free energy at 298.15 K (Hartree): -401.962564
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1788.5901577181
Atomization energy at 298.15 K (kcal/mol): -1799.095285887
Atomization enthalpy at 298.15 K (kcal/mol): -1809.170570391
Atomization free energy at 298.15 K (kcal/mol): -1667.023466657