Molecule SMILES: COC12CCC1C2C#N
Rotational constants A, B, C (GHz): 2.41768, 1.42574, 1.13304
Dipole moment mu (Debye): 3.4961
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1139.3172
Zero-point vibrational energy (Hartree): 0.14715
Internal energy at 0 K (Hartree): -401.924494
Internal energy at 298.15 K (Hartree): -401.915793
Enthalpy at 298.15 K (Hartree): -401.914849
Free energy at 298.15 K (Hartree): -401.958086
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1786.011723237
Atomization energy at 298.15 K (kcal/mol): -1796.5501093831
Atomization enthalpy at 298.15 K (kcal/mol): -1806.626021396
Atomization free energy at 298.15 K (kcal/mol): -1664.2134813551