Molecule SMILES: CC(C)C(O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.90868, 1.37996, 1.32336
Dipole moment mu (Debye): 2.8382
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1155.9226
Zero-point vibrational energy (Hartree): 0.153689
Internal energy at 0 K (Hartree): -422.997102
Internal energy at 298.15 K (Hartree): -422.986247
Enthalpy at 298.15 K (Hartree): -422.985302
Free energy at 298.15 K (Hartree): -423.032543
Heat capacity at 298.15 K (cal/mol K): 39.129
Atomization energy at 0 K (kcal/mol): -1843.5022152901
Atomization energy at 298.15 K (kcal/mol): -1853.577499794
Atomization enthalpy at 298.15 K (kcal/mol): -1864.245780303
Atomization free energy at 298.15 K (kcal/mol): -1716.23083991