Molecule SMILES: COC(CO)C#CC#N
Rotational constants A, B, C (GHz): 2.98254, 0.76348, 0.6536
Dipole moment mu (Debye): 6.2257
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1669.4464
Zero-point vibrational energy (Hartree): 0.12209
Internal energy at 0 K (Hartree): -437.846521
Internal energy at 298.15 K (Hartree): -437.836594
Enthalpy at 298.15 K (Hartree): -437.835649
Free energy at 298.15 K (Hartree): -437.882579
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1600.7497311311
Atomization energy at 298.15 K (kcal/mol): -1608.741058246
Atomization enthalpy at 298.15 K (kcal/mol): -1617.63035074
Atomization free energy at 298.15 K (kcal/mol): -1493.613864543