Molecule SMILES: CC(OC(C)C#N)C#C
Rotational constants A, B, C (GHz): 2.13617, 1.32562, 0.88408
Dipole moment mu (Debye): 3.8008
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1328.2804
Zero-point vibrational energy (Hartree): 0.143689
Internal energy at 0 K (Hartree): -401.919248
Internal energy at 298.15 K (Hartree): -401.908906
Enthalpy at 298.15 K (Hartree): -401.907962
Free energy at 298.15 K (Hartree): -401.955367
Heat capacity at 298.15 K (cal/mol K): 36.576
Atomization energy at 0 K (kcal/mol): -1782.719811023
Atomization energy at 298.15 K (kcal/mol): -1792.2284549
Atomization enthalpy at 298.15 K (kcal/mol): -1802.304366913
Atomization free energy at 298.15 K (kcal/mol): -1662.5072843841