Molecule SMILES: COC(CO)C#CC
Rotational constants A, B, C (GHz): 2.98655, 1.12832, 0.85222
Dipole moment mu (Debye): 2.6608
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1357.7237
Zero-point vibrational energy (Hartree): 0.150909
Internal energy at 0 K (Hartree): -384.901043
Internal energy at 298.15 K (Hartree): -384.89094
Enthalpy at 298.15 K (Hartree): -384.889996
Free energy at 298.15 K (Hartree): -384.93767
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1687.0723792071
Atomization energy at 298.15 K (kcal/mol): -1696.7303702261
Atomization enthalpy at 298.15 K (kcal/mol): -1706.806909748
Atomization free energy at 298.15 K (kcal/mol): -1569.6723479061