Molecule SMILES: CC(C(C)=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.00746, 1.45136, 1.0097
Dipole moment mu (Debye): 4.4764
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1217.6333
Zero-point vibrational energy (Hartree): 0.130968
Internal energy at 0 K (Hartree): -421.826143
Internal energy at 298.15 K (Hartree): -421.815805
Enthalpy at 298.15 K (Hartree): -421.81486
Free energy at 298.15 K (Hartree): -421.862749
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1736.5665240731
Atomization energy at 298.15 K (kcal/mol): -1745.189125242
Atomization enthalpy at 298.15 K (kcal/mol): -1754.6714137411
Atomization free energy at 298.15 K (kcal/mol): -1623.39715845