Molecule SMILES: OCC1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 4.87499, 0.9313, 0.87798
Dipole moment mu (Debye): 3.5569
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1306.2168
Zero-point vibrational energy (Hartree): 0.136234
Internal energy at 0 K (Hartree): -417.964581
Internal energy at 298.15 K (Hartree): -417.956163
Enthalpy at 298.15 K (Hartree): -417.955218
Free energy at 298.15 K (Hartree): -417.997883
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1662.5625051761
Atomization energy at 298.15 K (kcal/mol): -1672.3892961161
Atomization enthalpy at 298.15 K (kcal/mol): -1681.871584615
Atomization free energy at 298.15 K (kcal/mol): -1546.9596596511