Molecule SMILES: CC(=O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.4398, 1.86636, 1.12834
Dipole moment mu (Debye): 3.0178
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1034.5803
Zero-point vibrational energy (Hartree): 0.127205
Internal energy at 0 K (Hartree): -383.723284
Internal energy at 298.15 K (Hartree): -383.714219
Enthalpy at 298.15 K (Hartree): -383.713274
Free energy at 298.15 K (Hartree): -383.757452
Heat capacity at 298.15 K (cal/mol K): 32.217
Atomization energy at 0 K (kcal/mol): -1575.86962679
Atomization energy at 298.15 K (kcal/mol): -1584.401866663
Atomization enthalpy at 298.15 K (kcal/mol): -1593.291786666
Atomization free energy at 298.15 K (kcal/mol): -1470.29751263