Molecule SMILES: CCC1OC1C#CC#N
Rotational constants A, B, C (GHz): 3.48441, 0.71894, 0.62945
Dipole moment mu (Debye): 4.6895
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1723.0139
Zero-point vibrational energy (Hartree): 0.122656
Internal energy at 0 K (Hartree): -400.717165
Internal energy at 298.15 K (Hartree): -400.707934
Enthalpy at 298.15 K (Hartree): -400.70699
Free energy at 298.15 K (Hartree): -400.752335
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1656.2535296901
Atomization energy at 298.15 K (kcal/mol): -1664.6822305781
Atomization enthalpy at 298.15 K (kcal/mol): -1673.572150581
Atomization free energy at 298.15 K (kcal/mol): -1548.816458782