Molecule SMILES: OCC#CC(CO)C=O
Rotational constants A, B, C (GHz): 2.94198, 0.68879, 0.5788
Dipole moment mu (Debye): 2.8936
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1844.4376
Zero-point vibrational energy (Hartree): 0.132308
Internal energy at 0 K (Hartree): -458.922234
Internal energy at 298.15 K (Hartree): -458.911493
Enthalpy at 298.15 K (Hartree): -458.910549
Free energy at 298.15 K (Hartree): -458.960561
Heat capacity at 298.15 K (cal/mol K): 35.674
Atomization energy at 0 K (kcal/mol): -1660.1886386291
Atomization energy at 298.15 K (kcal/mol): -1668.5577261621
Atomization enthalpy at 298.15 K (kcal/mol): -1678.0406421701
Atomization free energy at 298.15 K (kcal/mol): -1547.8431923231