Molecule SMILES: CC(CO)C(=O)CC#C
Rotational constants A, B, C (GHz): 3.15813, 0.90554, 0.77995
Dipole moment mu (Debye): 1.284
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1477.526
Zero-point vibrational energy (Hartree): 0.155084
Internal energy at 0 K (Hartree): -423.002977
Internal energy at 298.15 K (Hartree): -422.992225
Enthalpy at 298.15 K (Hartree): -422.99128
Free energy at 298.15 K (Hartree): -423.039742
Heat capacity at 298.15 K (cal/mol K): 37.771
Atomization energy at 0 K (kcal/mol): -1847.188830665
Atomization energy at 298.15 K (kcal/mol): -1857.328748596
Atomization enthalpy at 298.15 K (kcal/mol): -1867.997029105
Atomization free energy at 298.15 K (kcal/mol): -1720.748277201