Molecule SMILES: CC(CC#C)OCC=O
Rotational constants A, B, C (GHz): 2.18199, 0.90841, 0.66906
Dipole moment mu (Debye): 2.9739
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1645.7592
Zero-point vibrational energy (Hartree): 0.153886
Internal energy at 0 K (Hartree): -422.991531
Internal energy at 298.15 K (Hartree): -422.980754
Enthalpy at 298.15 K (Hartree): -422.97981
Free energy at 298.15 K (Hartree): -423.02908
Heat capacity at 298.15 K (cal/mol K): 37.04
Atomization energy at 0 K (kcal/mol): -1840.0063626511
Atomization energy at 298.15 K (kcal/mol): -1850.1305928571
Atomization enthalpy at 298.15 K (kcal/mol): -1860.799500875
Atomization free energy at 298.15 K (kcal/mol): -1714.0577762431