Molecule SMILES: C#CCC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 5.09365, 0.77724, 0.6799
Dipole moment mu (Debye): 1.4541
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1555.7095
Zero-point vibrational energy (Hartree): 0.107197
Internal energy at 0 K (Hartree): -457.739353
Internal energy at 298.15 K (Hartree): -457.72924
Enthalpy at 298.15 K (Hartree): -457.728296
Free energy at 298.15 K (Hartree): -457.775877
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1545.7717851141
Atomization energy at 298.15 K (kcal/mol): -1552.757842811
Atomization enthalpy at 298.15 K (kcal/mol): -1561.054766809
Atomization free energy at 298.15 K (kcal/mol): -1445.665901853