Molecule SMILES: CCC(OC)C(=O)C#C
Rotational constants A, B, C (GHz): 1.93845, 1.2903, 0.88099
Dipole moment mu (Debye): 2.9714
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1372.6027
Zero-point vibrational energy (Hartree): 0.154904
Internal energy at 0 K (Hartree): -422.995065
Internal energy at 298.15 K (Hartree): -422.984395
Enthalpy at 298.15 K (Hartree): -422.98345
Free energy at 298.15 K (Hartree): -423.031356
Heat capacity at 298.15 K (cal/mol K): 37.151
Atomization energy at 0 K (kcal/mol): -1842.2239794571
Atomization energy at 298.15 K (kcal/mol): -1852.415353126
Atomization enthalpy at 298.15 K (kcal/mol): -1863.083633635
Atomization free energy at 298.15 K (kcal/mol): -1715.485986727