Molecule SMILES: CC(CC(O)C#C)C=O
Rotational constants A, B, C (GHz): 3.12993, 0.76417, 0.74868
Dipole moment mu (Debye): 3.1504
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1594.8002
Zero-point vibrational energy (Hartree): 0.15466
Internal energy at 0 K (Hartree): -422.996982
Internal energy at 298.15 K (Hartree): -422.986248
Enthalpy at 298.15 K (Hartree): -422.985304
Free energy at 298.15 K (Hartree): -423.033897
Heat capacity at 298.15 K (cal/mol K): 37.671
Atomization energy at 0 K (kcal/mol): -1843.4269142101
Atomization energy at 298.15 K (kcal/mol): -1853.578127303
Atomization enthalpy at 298.15 K (kcal/mol): -1864.247035321
Atomization free energy at 298.15 K (kcal/mol): -1717.0804870961