Molecule SMILES: CC1OC1(CO)CC#C
Rotational constants A, B, C (GHz): 1.96235, 1.2774, 0.97637
Dipole moment mu (Debye): 1.9606
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1303.8359
Zero-point vibrational energy (Hartree): 0.155805
Internal energy at 0 K (Hartree): -422.972801
Internal energy at 298.15 K (Hartree): -422.962698
Enthalpy at 298.15 K (Hartree): -422.961754
Free energy at 298.15 K (Hartree): -423.008169
Heat capacity at 298.15 K (cal/mol K): 36.806
Atomization energy at 0 K (kcal/mol): -1828.2531190811
Atomization energy at 298.15 K (kcal/mol): -1838.8002903531
Atomization enthalpy at 298.15 K (kcal/mol): -1849.469198371
Atomization free energy at 298.15 K (kcal/mol): -1700.935935544