Molecule SMILES: CC(OCCC#C)C=O
Rotational constants A, B, C (GHz): 5.77499, 0.57614, 0.54019
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1974.4093
Zero-point vibrational energy (Hartree): 0.154298
Internal energy at 0 K (Hartree): -422.993459
Internal energy at 298.15 K (Hartree): -422.982713
Enthalpy at 298.15 K (Hartree): -422.981769
Free energy at 298.15 K (Hartree): -423.030776
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -1841.216200003
Atomization energy at 298.15 K (kcal/mol): -1851.359882988
Atomization enthalpy at 298.15 K (kcal/mol): -1862.028791006
Atomization free energy at 298.15 K (kcal/mol): -1715.122031507