Molecule SMILES: CC(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 2.95439, 1.52344, 1.04436
Dipole moment mu (Debye): 2.601
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1092.2019
Zero-point vibrational energy (Hartree): 0.126759
Internal energy at 0 K (Hartree): -383.721045
Internal energy at 298.15 K (Hartree): -383.711874
Enthalpy at 298.15 K (Hartree): -383.71093
Free energy at 298.15 K (Hartree): -383.755643
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1574.4646341391
Atomization energy at 298.15 K (kcal/mol): -1582.9303580581
Atomization enthalpy at 298.15 K (kcal/mol): -1591.82090557
Atomization free energy at 298.15 K (kcal/mol): -1469.1623488491