Molecule SMILES: COC1C2CCC12C#N
Rotational constants A, B, C (GHz): 2.2325, 1.47338, 1.09325
Dipole moment mu (Debye): 3.5596
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1161.0805
Zero-point vibrational energy (Hartree): 0.147663
Internal energy at 0 K (Hartree): -401.925819
Internal energy at 298.15 K (Hartree): -401.91718
Enthalpy at 298.15 K (Hartree): -401.916236
Free energy at 298.15 K (Hartree): -401.959319
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1786.8431726621
Atomization energy at 298.15 K (kcal/mol): -1797.420464366
Atomization enthalpy at 298.15 K (kcal/mol): -1807.496376379
Atomization free energy at 298.15 K (kcal/mol): -1664.987199952