Molecule SMILES: OCC(C=O)C#CC#N
Rotational constants A, B, C (GHz): 3.30173, 0.71013, 0.60173
Dipole moment mu (Debye): 3.7415
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1705.9565
Zero-point vibrational energy (Hartree): 0.098326
Internal energy at 0 K (Hartree): -436.667787
Internal energy at 298.15 K (Hartree): -436.658182
Enthalpy at 298.15 K (Hartree): -436.657238
Free energy at 298.15 K (Hartree): -436.703708
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1488.935157439
Atomization energy at 298.15 K (kcal/mol): -1495.351436964
Atomization enthalpy at 298.15 K (kcal/mol): -1503.055364957
Atomization free energy at 298.15 K (kcal/mol): -1395.08428389