Molecule SMILES: C(C(CO)C#CC#N)O
Rotational constants A, B, C (GHz): 3.91987, 0.65659, 0.57613
Dipole moment mu (Debye): 5.1356
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1795.4614
Zero-point vibrational energy (Hartree): 0.123232
Internal energy at 0 K (Hartree): -437.861623
Internal energy at 298.15 K (Hartree): -437.85194
Enthalpy at 298.15 K (Hartree): -437.850996
Free energy at 298.15 K (Hartree): -437.896929
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1610.2263720491
Atomization energy at 298.15 K (kcal/mol): -1618.37081136
Atomization enthalpy at 298.15 K (kcal/mol): -1627.260731363
Atomization free energy at 298.15 K (kcal/mol): -1502.618618693