Molecule SMILES: OCC1(CN1)C#CC=O
Rotational constants A, B, C (GHz): 2.78685, 0.85719, 0.70668
Dipole moment mu (Debye): 3.4397
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1554.9884
Zero-point vibrational energy (Hartree): 0.122174
Internal energy at 0 K (Hartree): -437.822358
Internal energy at 298.15 K (Hartree): -437.812757
Enthalpy at 298.15 K (Hartree): -437.811813
Free energy at 298.15 K (Hartree): -437.858445
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1585.5872311641
Atomization energy at 298.15 K (kcal/mol): -1593.783126213
Atomization enthalpy at 298.15 K (kcal/mol): -1602.673046216
Atomization free energy at 298.15 K (kcal/mol): -1478.469562337