Molecule SMILES: CC(CCO)C(=O)C#C
Rotational constants A, B, C (GHz): 3.64803, 0.75807, 0.67884
Dipole moment mu (Debye): 4.0462
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1648.3088
Zero-point vibrational energy (Hartree): 0.155169
Internal energy at 0 K (Hartree): -423.000237
Internal energy at 298.15 K (Hartree): -422.989402
Enthalpy at 298.15 K (Hartree): -422.988458
Free energy at 298.15 K (Hartree): -423.037401
Heat capacity at 298.15 K (cal/mol K): 37.568
Atomization energy at 0 K (kcal/mol): -1845.4694560051
Atomization energy at 298.15 K (kcal/mol): -1855.557290689
Atomization enthalpy at 298.15 K (kcal/mol): -1866.226198707
Atomization free energy at 298.15 K (kcal/mol): -1719.279278632