Molecule SMILES: CCC12COC1C2C#N
Rotational constants A, B, C (GHz): 2.31641, 1.3991, 1.09013
Dipole moment mu (Debye): 5.1746
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1175.818
Zero-point vibrational energy (Hartree): 0.147052
Internal energy at 0 K (Hartree): -401.921894
Internal energy at 298.15 K (Hartree): -401.913191
Enthalpy at 298.15 K (Hartree): -401.912247
Free energy at 298.15 K (Hartree): -401.955657
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1784.3801998371
Atomization energy at 298.15 K (kcal/mol): -1794.917330965
Atomization enthalpy at 298.15 K (kcal/mol): -1804.993242978
Atomization free energy at 298.15 K (kcal/mol): -1662.689261994