Molecule SMILES: O=CC1(OCC1=O)C#C
Rotational constants A, B, C (GHz): 2.0402, 1.53796, 1.34177
Dipole moment mu (Debye): 2.7581
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1024.3437
Zero-point vibrational energy (Hartree): 0.084384
Internal energy at 0 K (Hartree): -456.514277
Internal energy at 298.15 K (Hartree): -456.505537
Enthalpy at 298.15 K (Hartree): -456.504593
Free energy at 298.15 K (Hartree): -456.548444
Heat capacity at 298.15 K (cal/mol K): 30.339
Atomization energy at 0 K (kcal/mol): -1404.8771893441
Atomization energy at 298.15 K (kcal/mol): -1410.94771141
Atomization enthalpy at 298.15 K (kcal/mol): -1418.058643398
Atomization free energy at 298.15 K (kcal/mol): -1316.6632291421