Molecule SMILES: CC(CCO)(C#C)C#C
Rotational constants A, B, C (GHz): 2.0818, 1.088, 0.91079
Dipole moment mu (Debye): 1.584
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1386.1019
Zero-point vibrational energy (Hartree): 0.154596
Internal energy at 0 K (Hartree): -385.810613
Internal energy at 298.15 K (Hartree): -385.799768
Enthalpy at 298.15 K (Hartree): -385.798824
Free energy at 298.15 K (Hartree): -385.846357
Heat capacity at 298.15 K (cal/mol K): 39.429
Atomization energy at 0 K (kcal/mol): -1863.154542152
Atomization energy at 298.15 K (kcal/mol): -1873.236729255
Atomization enthalpy at 298.15 K (kcal/mol): -1883.905637273
Atomization free energy at 298.15 K (kcal/mol): -1736.3293256711