Molecule SMILES: C#CC(=O)COCCO
Rotational constants A, B, C (GHz): 3.74903, 0.86889, 0.74713
Dipole moment mu (Debye): 4.7712
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1485.9502
Zero-point vibrational energy (Hartree): 0.132451
Internal energy at 0 K (Hartree): -458.919654
Internal energy at 298.15 K (Hartree): -458.909823
Enthalpy at 298.15 K (Hartree): -458.908879
Free energy at 298.15 K (Hartree): -458.955581
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -1658.5696654091
Atomization energy at 298.15 K (kcal/mol): -1667.5097861321
Atomization enthalpy at 298.15 K (kcal/mol): -1676.9927021401
Atomization free energy at 298.15 K (kcal/mol): -1544.718197503