Molecule SMILES: CCC#CC(O)C=O
Rotational constants A, B, C (GHz): 5.42957, 0.8028, 0.74372
Dipole moment mu (Debye): 2.808
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1520.7503
Zero-point vibrational energy (Hartree): 0.127402
Internal energy at 0 K (Hartree): -383.719529
Internal energy at 298.15 K (Hartree): -383.710162
Enthalpy at 298.15 K (Hartree): -383.709218
Free energy at 298.15 K (Hartree): -383.756085
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1573.5133304951
Atomization energy at 298.15 K (kcal/mol): -1581.8560626501
Atomization enthalpy at 298.15 K (kcal/mol): -1590.746610162
Atomization free energy at 298.15 K (kcal/mol): -1469.439707827