Molecule SMILES: CC(CC#C)C(=O)CO
Rotational constants A, B, C (GHz): 4.14055, 0.74238, 0.7146
Dipole moment mu (Debye): 2.3849
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1610.7589
Zero-point vibrational energy (Hartree): 0.155345
Internal energy at 0 K (Hartree): -423.011473
Internal energy at 298.15 K (Hartree): -423.000986
Enthalpy at 298.15 K (Hartree): -423.000042
Free energy at 298.15 K (Hartree): -423.047881
Heat capacity at 298.15 K (cal/mol K): 37.22
Atomization energy at 0 K (kcal/mol): -1852.5201471291
Atomization energy at 298.15 K (kcal/mol): -1862.8263549451
Atomization enthalpy at 298.15 K (kcal/mol): -1873.495262963
Atomization free energy at 298.15 K (kcal/mol): -1725.8555729521