Molecule SMILES: OC(CC(O)C#N)C#C
Rotational constants A, B, C (GHz): 3.37894, 0.85882, 0.7114
Dipole moment mu (Debye): 5.4087
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1494.2383
Zero-point vibrational energy (Hartree): 0.121634
Internal energy at 0 K (Hartree): -437.849451
Internal energy at 298.15 K (Hartree): -437.839831
Enthalpy at 298.15 K (Hartree): -437.838887
Free energy at 298.15 K (Hartree): -437.884342
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -1602.5883325011
Atomization energy at 298.15 K (kcal/mol): -1610.772304879
Atomization enthalpy at 298.15 K (kcal/mol): -1619.662224882
Atomization free energy at 298.15 K (kcal/mol): -1494.72016291