Molecule SMILES: CC(=O)C(O)CC#C
Rotational constants A, B, C (GHz): 3.05305, 1.52919, 1.09831
Dipole moment mu (Debye): 2.4741
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1053.6931
Zero-point vibrational energy (Hartree): 0.126877
Internal energy at 0 K (Hartree): -383.72723
Internal energy at 298.15 K (Hartree): -383.71817
Enthalpy at 298.15 K (Hartree): -383.717226
Free energy at 298.15 K (Hartree): -383.761402
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1578.3457773041
Atomization energy at 298.15 K (kcal/mol): -1586.881154722
Atomization enthalpy at 298.15 K (kcal/mol): -1595.771702234
Atomization free energy at 298.15 K (kcal/mol): -1472.77617318