Molecule SMILES: CC(O)C1OC1(C)C#C
Rotational constants A, B, C (GHz): 2.95774, 0.94956, 0.93818
Dipole moment mu (Debye): 1.0937
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1382.5025
Zero-point vibrational energy (Hartree): 0.154511
Internal energy at 0 K (Hartree): -422.972702
Internal energy at 298.15 K (Hartree): -422.962257
Enthalpy at 298.15 K (Hartree): -422.961313
Free energy at 298.15 K (Hartree): -423.008253
Heat capacity at 298.15 K (cal/mol K): 38.001
Atomization energy at 0 K (kcal/mol): -1828.1909956901
Atomization energy at 298.15 K (kcal/mol): -1838.523558884
Atomization enthalpy at 298.15 K (kcal/mol): -1849.192466902
Atomization free energy at 298.15 K (kcal/mol): -1700.9886463