Molecule SMILES: OCC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 4.66905, 0.89986, 0.82437
Dipole moment mu (Debye): 5.3524
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1376.4316
Zero-point vibrational energy (Hartree): 0.147945
Internal energy at 0 K (Hartree): -401.930204
Internal energy at 298.15 K (Hartree): -401.921558
Enthalpy at 298.15 K (Hartree): -401.920613
Free energy at 298.15 K (Hartree): -401.96376
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1789.5947996271
Atomization energy at 298.15 K (kcal/mol): -1800.167698768
Atomization enthalpy at 298.15 K (kcal/mol): -1810.242983272
Atomization free energy at 298.15 K (kcal/mol): -1667.7739674211