Molecule SMILES: CC(CO)C(CO)C#C
Rotational constants A, B, C (GHz): 2.39689, 1.01155, 0.74556
Dipole moment mu (Debye): 2.0872
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1521.1812
Zero-point vibrational energy (Hartree): 0.179212
Internal energy at 0 K (Hartree): -424.183233
Internal energy at 298.15 K (Hartree): -424.172171
Enthalpy at 298.15 K (Hartree): -424.171227
Free energy at 298.15 K (Hartree): -424.219495
Heat capacity at 298.15 K (cal/mol K): 39.944
Atomization energy at 0 K (kcal/mol): -1959.958473055
Atomization energy at 298.15 K (kcal/mol): -1971.680968684
Atomization enthalpy at 298.15 K (kcal/mol): -1983.535868712
Atomization free energy at 298.15 K (kcal/mol): -1819.831320792