Molecule SMILES: OCC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.56697, 1.25921, 0.99092
Dipole moment mu (Debye): 3.5153
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1217.398
Zero-point vibrational energy (Hartree): 0.148557
Internal energy at 0 K (Hartree): -401.904509
Internal energy at 298.15 K (Hartree): -401.896183
Enthalpy at 298.15 K (Hartree): -401.895239
Free energy at 298.15 K (Hartree): -401.937952
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1773.4709558721
Atomization energy at 298.15 K (kcal/mol): -1784.2446578931
Atomization enthalpy at 298.15 K (kcal/mol): -1794.320569906
Atomization free energy at 298.15 K (kcal/mol): -1651.5792151491