Molecule SMILES: OCC(O)C#CCC#N
Rotational constants A, B, C (GHz): 3.71662, 0.59468, 0.57342
Dipole moment mu (Debye): 2.5943
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1899.056
Zero-point vibrational energy (Hartree): 0.122336
Internal energy at 0 K (Hartree): -437.854787
Internal energy at 298.15 K (Hartree): -437.844803
Enthalpy at 298.15 K (Hartree): -437.843859
Free energy at 298.15 K (Hartree): -437.892004
Heat capacity at 298.15 K (cal/mol K): 34.29
Atomization energy at 0 K (kcal/mol): -1605.9367205251
Atomization energy at 298.15 K (kcal/mol): -1613.8922796271
Atomization enthalpy at 298.15 K (kcal/mol): -1622.78219963
Atomization free energy at 298.15 K (kcal/mol): -1499.528136868