Molecule SMILES: CC(CO)C#C
Rotational constants A, B, C (GHz): 6.77272, 2.23073, 1.78456
Dipole moment mu (Debye): 1.3163
Isotropic polarizability alpha (Bohr^3): 55.08
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 682.8459
Zero-point vibrational energy (Hartree): 0.117465
Internal energy at 0 K (Hartree): -270.3961
Internal energy at 298.15 K (Hartree): -270.388643
Enthalpy at 298.15 K (Hartree): -270.387698
Free energy at 298.15 K (Hartree): -270.426967
Heat capacity at 298.15 K (cal/mol K): 26.225
Atomization energy at 0 K (kcal/mol): -1314.930676793
Atomization energy at 298.15 K (kcal/mol): -1322.694218141
Atomization enthalpy at 298.15 K (kcal/mol): -1330.399401152
Atomization free energy at 298.15 K (kcal/mol): -1225.797415906